ZINC00648740 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 0.4921 11.9880 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 10.4850 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 9.7650 0.1173 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 8.4090 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 7.6488 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4663 6.2725 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2214 5.6433 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 6.4097 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 7.7856 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 4.1642 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 3.5498 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 2.1589 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4246 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 2.1242 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 3.4468 0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 1.2311 0.0496 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 2.6084 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3382 2.0688 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 0.8708 0.0379 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3853 2.9173 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6927 2.4184 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0204 1.2049 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3079 0.7135 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2754 1.4321 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9526 2.6459 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6643 3.1440 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3471 4.3366 -1.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3937 5.0257 -1.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5415 0.9461 -0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8042 -0.3096 0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 -0.0072 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 -1.1431 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4992 1.4683 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7601 0.4544 0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9811 -0.1883 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9494 0.1789 0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6981 1.1873 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 1.8337 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 12.2551 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 12.2423 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 12.5372 0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 10.2179 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 10.2306 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 8.1367 0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3706 5.6820 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 5.9255 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 8.3796 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0136 4.1453 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 3.2124 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 3.2241 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2351 3.8729 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2689 0.6439 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5615 -0.2315 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7065 3.2049 -1.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0073 5.9600 -2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7672 4.4023 -2.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2049 5.2405 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6019 -0.2299 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8488 -0.5811 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1624 -1.0756 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0065 0.1700 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1827 -0.9767 1.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 -0.3240 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4577 1.4694 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2838 2.6208 -1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 3 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC00648740 $$$$ ZINC00659930 -OEChem-08230709463D 61 64 0 1 0 0 0 0 0999 V2000 8.7172 -1.4273 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4830 -0.8048 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2707 -0.2074 0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 0.3644 2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0538 0.3450 3.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2661 -0.2552 2.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4859 -0.8306 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7146 -1.4342 1.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5262 -1.8194 2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1520 -1.7274 3.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8683 -2.3527 1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2979 -2.4645 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5531 -2.9566 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3903 -3.3541 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9631 -3.2498 2.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7115 -2.7528 2.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6556 -3.8568 1.0691 N 0 0 3 0 0 0 0 0 0 0 0 0 17.7330 -3.7235 2.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9447 -4.6062 -0.3791 S 0 0 0 0 0 0 0 0 0 0 0 0 18.0403 -5.4865 -0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6864 -5.0574 -0.8611 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5007 -3.3692 -1.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6068 -2.7749 -2.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0421 -1.8007 -3.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3733 -1.4285 -3.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2683 -2.0269 -2.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8319 -2.9970 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 1.0157 2.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 -0.2150 3.0760 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 0.6895 3.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 0.0524 3.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 0.7645 4.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 2.1103 3.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 2.7477 3.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0542 2.0420 3.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1329 -0.6807 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4163 -2.2578 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7717 -1.7938 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4905 -0.1867 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8838 0.7962 3.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0440 -0.2736 3.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9826 -1.5755 0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6472 -2.1605 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8873 -3.0387 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6149 -3.5591 3.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3810 -2.6714 3.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7341 -4.5927 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6905 -3.6576 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5760 -2.8211 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5677 -3.0689 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3428 -1.3330 -3.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7141 -0.6700 -3.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3083 -1.7361 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5312 -3.4645 -0.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3022 1.4177 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8821 1.8242 3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0628 -0.9987 4.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0037 0.2700 4.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1164 2.6637 4.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8389 3.7986 3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9111 2.5404 2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > ZINC00659930 $$$$ ZINC00663679 -OEChem-08230709463D 69 74 0 0 0 0 0 0 0999 V2000 -9.5232 -9.4659 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1363 -9.6037 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3237 -8.5122 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8881 -7.2251 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2986 -7.0850 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1052 -8.2358 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8630 -5.7984 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0504 -4.7065 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6638 -4.8442 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0817 -6.0747 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5802 -6.2023 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9916 -4.9003 0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 -4.8370 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8839 -6.0038 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 -5.9369 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 -4.7082 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6147 -3.5434 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 -3.6047 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 -2.0113 -0.0160 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 -4.6386 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 -3.9181 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 -2.6256 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -1.8865 -2.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5404 -2.8655 -3.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 -3.9662 -3.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 -4.6238 -2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 -5.7852 -2.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 -1.9592 -0.0225 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4973 -2.6383 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1059 -3.9307 1.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 -4.6494 2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -5.8106 2.4345 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6141 -4.0060 3.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -2.9035 3.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 -1.9131 2.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 -0.4944 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 2.1211 0.0037 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1453 -10.3485 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6999 -10.5916 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2506 -8.6345 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1813 -8.1443 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9361 -5.6763 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4868 -3.7186 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0417 -3.9615 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2697 -6.7544 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2536 -6.7356 0.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 -6.9639 0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -6.8453 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -2.5849 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0390 -5.6510 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -1.4237 -2.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6185 -1.1143 -2.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -3.3082 -2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8172 -2.3408 -4.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -4.6440 -4.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 -3.5289 -4.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 -4.6964 4.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7626 -3.5727 4.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4987 -3.3426 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9233 -2.3860 4.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 -1.1393 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 -1.4544 2.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -0.1193 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9686 -0.1289 0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -0.3791 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 -0.3696 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1898 2.1580 0.0194 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 20 30 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 28 36 1 0 0 0 0 29 35 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 39 2 0 0 0 0 38 69 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC00663679 $$$$ ZINC00739309 -OEChem-08230709463D 70 73 0 0 0 0 0 0 0999 V2000 7.6025 6.3039 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3035 6.0986 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1356 4.9296 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6599 7.3704 -1.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8384 5.7952 -0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 6.7219 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 6.0589 -0.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9362 4.7516 -1.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 4.6182 -0.9974 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0243 3.7216 -1.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8920 3.5707 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 2.5547 -0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 1.6842 -1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 1.8345 -2.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2520 2.8493 -2.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 3.0338 -3.4120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3499 6.6168 -0.8785 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1971 7.9516 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1712 8.6676 -0.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 8.5546 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9185 10.0104 -0.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 10.6315 0.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 10.4082 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3299 11.1598 2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 12.4615 2.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 13.1525 3.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 12.5384 5.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 11.2348 5.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9168 10.5455 3.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0108 10.7784 -1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 10.2728 -2.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 12.2358 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 12.7272 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 14.0881 -0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 14.9655 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 14.4851 -2.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4374 13.1264 -2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8337 16.4246 -1.2499 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1463 17.1994 -1.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 16.8505 -0.5024 O 0 5 0 0 0 0 0 0 0 0 0 0 7.3486 5.3979 1.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6621 6.5234 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0096 7.1368 1.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9226 4.7833 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1953 5.1490 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8818 4.0235 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 8.2033 -0.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7195 7.5899 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4469 7.2241 -2.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8984 7.7770 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 4.2475 0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 2.4372 -0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5270 0.8877 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 1.1558 -3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 6.0442 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3129 8.3059 -1.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2439 8.1561 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 11.7012 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1383 10.1831 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 9.3440 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 10.7698 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 12.9399 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1940 14.1709 3.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 13.0771 5.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 10.7549 5.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 9.5270 3.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 12.0435 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 14.4695 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 15.1753 -2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 12.7527 -3.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 28 2 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M CHG 2 38 1 40 -1 M END > ZINC00739309 $$$$ ZINC00743757 -OEChem-08230709463D 73 76 0 1 0 0 0 0 0999 V2000 2.6084 -10.2788 -2.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9104 -9.8849 -1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 -10.9197 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6807 -9.8320 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 -8.5299 -2.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 -7.3050 -2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4638 -6.3211 -2.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4323 -6.9184 -3.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 -8.3012 -3.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3597 -6.2665 -4.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9327 -5.2941 -5.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8486 -4.6535 -5.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1905 -4.9790 -5.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6199 -5.9470 -4.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7090 -6.5880 -4.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2494 -7.7980 -3.0365 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 -4.9518 -2.5822 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 -4.5031 -1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 -5.2903 -1.3531 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 -3.0233 -1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 -2.7958 -1.0131 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3464 -2.8542 -1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 -1.4938 -2.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3342 -1.5538 -2.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 -1.9193 -4.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.9790 -4.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 -1.6637 -4.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 -1.2927 -2.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4693 -1.2380 -2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -2.4727 0.6067 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0219 -3.0154 1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5412 -2.8494 1.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 -0.7239 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 0.0409 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 1.4120 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 2.0215 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2552 1.2519 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1525 -0.1189 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2079 3.3703 1.1903 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 3.9292 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7720 -10.3166 -3.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2879 -11.2589 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -9.5417 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 -10.6390 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6719 -11.8997 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1561 -10.9574 -3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 -9.0948 -0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 -10.8120 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -9.5513 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9593 -7.1643 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8850 -5.0391 -5.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -3.8971 -6.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9046 -4.4762 -6.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6685 -6.1990 -4.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8102 -4.3223 -3.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -2.6171 -2.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -2.5284 -1.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3552 -3.6157 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 -3.1052 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -0.7322 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7753 -1.2428 -3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 -2.1617 -4.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 -2.2685 -5.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 -1.7067 -4.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5981 -1.0459 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -0.9482 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2040 -0.4341 0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 2.0094 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2266 1.7240 0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0441 -0.7185 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4590 5.0112 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 3.5098 2.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 3.6930 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 28 2 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 M END > ZINC00743757 $$$$ ZINC00743759 -OEChem-08230709463D 73 76 0 0 0 0 0 0 0999 V2000 -0.2250 4.7457 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 3.6428 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9657 3.5943 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 2.5795 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1299 1.6133 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 1.6594 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 2.6774 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 2.7269 0.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 1.6904 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 2.1595 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3597 3.5110 0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1020 3.8521 0.8060 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4828 4.4230 1.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 4.1053 2.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0198 5.8784 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6853 4.2112 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 0.3882 -0.1143 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8801 -0.5725 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 -0.3045 0.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 -1.9799 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 -2.8281 -0.3619 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9917 -3.5281 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 -2.5273 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -3.2656 3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1942 -3.7076 3.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5645 -4.3892 4.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6363 -4.6199 5.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 -4.1729 5.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9649 -3.4960 4.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5780 -2.9645 -1.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3322 -2.4263 -2.4609 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8090 -3.7687 -1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5255 -3.7318 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6765 -4.4802 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1145 -5.2754 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4061 -5.3206 -2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2566 -4.5727 -2.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3467 -6.0809 -0.8034 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.7349 -6.7816 -1.7210 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9724 -6.0431 0.2409 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.2070 5.6157 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1842 5.0164 -2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 4.4028 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 4.3476 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7899 2.5414 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 0.8218 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 0.9046 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4029 1.5882 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 4.2562 3.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 4.7649 3.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2133 3.0685 2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7343 6.1047 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8321 6.5380 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 6.0292 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0151 3.1744 0.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4976 4.8709 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3998 4.4375 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 0.1738 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 -1.9797 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -2.3668 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -4.2923 0.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 -3.9977 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6902 -1.8232 2.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3463 -1.9843 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9204 -3.5238 2.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5800 -4.7381 4.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9266 -5.1491 6.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6115 -4.3529 6.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9495 -3.1467 4.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 -3.1152 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2345 -4.4488 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7535 -5.9431 -2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 -4.6088 -3.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 28 2 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M CHG 2 38 1 40 -1 M END > ZINC00743759 $$$$ ZINC00743760 -OEChem-08230709463D 73 76 0 0 0 0 0 0 0999 V2000 -5.6352 9.2576 -4.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2789 9.1696 -2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2423 10.2549 -1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8276 10.1729 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4560 9.0067 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5005 7.9202 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9134 7.9994 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9565 6.8982 -3.1542 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6523 5.6115 -2.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8161 4.8595 -3.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2389 5.7082 -4.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3199 6.9253 -4.5068 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5440 5.2929 -6.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8930 4.5723 -6.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6010 6.5331 -7.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4476 4.3516 -6.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2422 5.1494 -1.5814 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1027 3.8265 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3338 3.0380 -2.2567 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6595 3.3270 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 1.8641 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8016 1.0664 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0133 0.7795 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2644 -0.0410 1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4812 0.5868 1.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6295 -0.1658 2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5596 -1.5463 2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3420 -2.1741 1.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1944 -1.4214 1.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3981 1.2520 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 0.0442 -0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 2.0495 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 3.3623 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0139 4.1011 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8247 3.5456 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7928 2.2434 0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 1.4935 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 1.6553 0.6004 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5135 0.5105 1.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 2.3144 0.5603 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.3419 9.6885 -4.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 9.8886 -3.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 8.2595 -4.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7526 11.1670 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7944 11.0215 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9120 8.9456 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9916 7.0099 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6513 3.7954 -4.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6741 5.2428 -6.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1137 4.2718 -7.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8524 3.6887 -5.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6400 7.0465 -7.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8217 6.2327 -8.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3821 7.2037 -6.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4069 3.4681 -6.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6682 4.0512 -7.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4865 4.8650 -6.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0573 5.7800 -0.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3762 3.6439 0.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 3.7374 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6572 1.6184 -0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7000 0.1254 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1576 0.2275 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1148 1.7205 2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5352 1.6652 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5808 0.3247 2.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4563 -2.1343 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2873 -3.2526 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2431 -1.9119 1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 3.7985 -1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0313 5.1168 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 4.1298 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 0.4783 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 28 2 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 34 71 1 0 0 0 0 35 36 2 0 0 0 0 35 72 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 73 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M CHG 2 38 1 40 -1 M END > ZINC00743760 $$$$ ZINC00776408 -OEChem-08230709463D 67 72 0 0 0 0 0 0 0999 V2000 0.7981 -7.7123 -3.9859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3126 -8.1783 -3.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3697 -7.3341 -3.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 -6.0837 -3.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4069 -5.2240 -3.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 -5.6106 -2.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 -6.8647 -2.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 -7.7257 -2.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 -8.9519 -1.7612 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6910 -9.2871 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -10.6729 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9748 -11.7695 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 -13.0411 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 -13.2152 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 -12.1182 1.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9863 -10.8471 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 -4.6871 -2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -3.2150 -2.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 -2.8806 -2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6629 -4.0410 -2.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 -5.0032 -2.6195 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5610 -1.5321 -2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9833 -1.3238 -2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4082 -0.0519 -2.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8935 0.8847 -2.0903 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7583 -0.4106 -2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4688 -2.3264 -2.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0509 -1.8791 -3.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8592 -2.0054 -1.4168 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -1.1181 -1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1970 -0.9169 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -0.3790 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0983 0.7258 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 0.7073 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3290 1.8677 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 1.4607 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 2.4172 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7155 3.7461 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6114 4.1527 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 3.2255 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5705 -8.4810 -4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -7.4930 -5.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2008 -6.8074 -3.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4700 -5.7828 -4.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3784 -4.2509 -4.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4215 -7.1651 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 -8.5708 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5576 -9.2568 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4154 -11.6331 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1675 -13.8982 -1.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 -14.2084 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4162 -12.2543 2.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 -9.9900 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6775 -2.1507 -2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4208 0.3113 -1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6819 -0.3541 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -2.3619 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 -0.1546 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9006 -1.5646 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -1.8803 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9899 -0.4703 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 -1.4013 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 2.1081 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 4.4857 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8476 5.2066 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6600 3.5519 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 26 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 37 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > ZINC00776408 $$$$ ZINC00792642 -OEChem-08230709463D 72 76 0 1 0 0 0 0 0999 V2000 2.5139 2.8166 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1157 4.1235 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 5.3161 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0495 6.5155 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2182 6.5253 -2.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 5.3364 -2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2921 4.1302 -2.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 2.9240 -2.4859 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3238 2.0862 -1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0861 2.3472 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0704 0.8251 -1.8614 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5694 0.3250 -2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4811 1.1716 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4597 1.3069 -1.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7565 1.6191 -1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0754 1.8083 -2.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0892 1.6778 -3.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7925 1.3591 -3.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3973 1.8621 -5.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3346 1.7115 -6.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3493 2.1214 -3.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0982 -0.0657 -0.6986 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6645 0.4262 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 1.1464 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1209 2.4401 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1685 3.1007 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9016 2.4677 2.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5869 1.1742 2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5394 0.5135 2.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5228 -1.3376 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7905 -1.7746 -1.9357 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6631 -2.2036 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2489 -3.4709 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3896 -4.2754 1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9234 -3.8006 2.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0291 -4.5779 3.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5676 -4.0856 4.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9894 -2.8189 4.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8693 -2.0381 3.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3350 -2.5110 2.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2295 -1.7669 1.5277 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1144 5.3481 -3.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7959 2.6225 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 2.8716 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8824 2.0104 -1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 5.3117 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 7.4465 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6443 7.4637 -2.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 2.6907 -3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2114 1.1643 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5200 1.7202 -0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0254 1.2568 -4.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9299 0.7017 -6.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5482 2.4334 -6.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7151 1.8848 -7.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5281 3.0714 -3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3527 -0.4151 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 1.1126 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5483 2.9345 0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4143 4.1113 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7231 2.9821 2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1599 0.6795 3.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2935 -0.4970 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5920 -3.8072 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8419 -5.2524 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4749 -5.5607 3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 -4.6848 5.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -2.4518 5.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4182 -1.0596 3.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8731 5.3015 -4.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 6.2646 -3.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7243 4.4868 -3.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 41 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > ZINC00792642 $$$$ ZINC00829543 -OEChem-08230709463D 61 65 0 0 0 0 0 0 0999 V2000 2.9957 14.1646 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1881 12.7038 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 11.8504 0.9901 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9416 10.5106 0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 9.6252 1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 8.2643 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 7.7829 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5117 8.6686 -0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 10.0294 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2878 6.4433 0.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1492 5.7021 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 4.3200 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 3.5662 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 4.1988 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 5.5756 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 6.3281 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 6.2466 0.2484 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6272 7.4609 0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 5.5845 0.2277 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1277 2.1719 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1255 1.5092 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0029 2.1268 1.1507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 0.0310 0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 -0.7742 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 -2.0964 0.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3600 -3.2537 1.2712 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 -4.4076 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 -4.4329 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0447 -3.2673 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 -2.0864 0.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 -0.7513 -0.0082 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -3.2680 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4835 -5.6774 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 -6.8986 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 -8.0779 1.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -8.0506 2.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2685 -6.8424 2.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6624 -5.6564 2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6279 14.3857 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2706 14.8156 -0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 14.3333 0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2322 12.5351 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 12.4827 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 10.0000 2.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 7.5749 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 8.2941 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 10.7188 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 3.8311 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 3.6134 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 7.4047 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4580 1.6818 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 -0.4289 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 -5.3747 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 -3.2838 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2710 -2.3705 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 -4.1503 -1.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0060 -6.9212 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1077 -9.0241 1.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 -8.9763 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1814 -6.8274 2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1003 -4.7138 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 31 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 33 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 37 2 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC00829543 $$$$ ZINC00830507 -OEChem-08230709463D 57 60 0 0 0 0 0 0 0999 V2000 -0.1105 1.5488 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 0.0194 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 -0.4495 -1.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -1.7961 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 -2.6437 -0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 -4.0268 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 -4.5466 -1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 -3.6951 -2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -2.3216 -2.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 -1.4868 -3.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 -0.9276 -3.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7349 -1.2540 -2.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6850 0.0720 -4.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 0.7600 -3.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1729 1.6520 -4.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2851 1.8171 -5.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 0.7172 -5.5582 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2181 -4.9355 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 -6.2201 0.3296 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 -7.0837 1.2930 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 -8.4176 1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0737 -8.8704 0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 -9.3466 2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 -10.7345 1.8004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2564 -11.7792 2.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 -11.5140 3.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 -12.5502 4.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1590 -13.8515 4.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 -14.1649 3.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 -13.1189 2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 -13.4334 1.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 -14.7369 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 -15.7667 1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 -15.4990 2.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 1.9391 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6281 1.8904 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 1.9065 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4474 -0.3222 0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0880 -0.3709 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 -2.2378 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1174 -5.6153 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 -4.0981 -3.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5657 0.6003 -3.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 2.2162 -4.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3594 2.4712 -6.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 -4.5324 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0967 -6.7216 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -9.1419 3.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1607 -9.1905 2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3297 -10.9261 0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -10.4903 4.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 -12.3187 5.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5125 -14.6422 4.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0516 -12.6454 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -14.9763 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -16.7925 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5469 -16.3073 3.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > ZINC00830507 $$$$ ZINC00857405 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 -0.3739 9.8005 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3091 8.3096 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 7.5702 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 6.2047 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1900 5.5705 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9834 6.3216 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 7.6857 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 4.1039 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 3.4859 0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 2.1067 0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0459 1.3894 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 2.0919 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2530 3.4028 0.2171 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7844 1.2194 0.4465 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9380 2.5929 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3512 2.0696 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 0.8848 0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3851 2.9182 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6833 2.4231 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7480 3.1557 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0276 2.6747 0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2618 1.4392 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1870 0.7031 -0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9113 1.1945 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6302 0.9172 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8310 -0.1528 -0.8974 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7850 1.7110 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -0.0289 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0484 -1.1541 0.9003 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 1.4125 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6765 0.5402 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 -0.1080 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9003 0.1146 0.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 0.9864 -0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4905 1.6338 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 -0.5214 1.0638 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2317 -1.4042 2.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4306 10.3012 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5194 10.1322 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 10.0465 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 8.0626 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 5.6286 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9418 5.8362 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 8.2680 -0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 4.0684 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8139 3.3183 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 3.0731 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2254 3.8738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5660 4.1062 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8534 3.2456 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3630 -0.2499 -1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0819 0.6278 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1408 2.3206 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5726 1.0299 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4449 2.3018 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8892 0.3698 2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0454 -0.7866 2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 1.1570 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3346 2.3119 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0887 -0.8461 3.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4841 -2.1946 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2284 -1.8452 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 3 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC00857405 $$$$ ZINC00932583 -OEChem-08230709463D 59 63 0 0 0 0 0 0 0999 V2000 2.0187 4.1176 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 2.9968 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 2.0582 -0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0416 2.2410 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2135 3.3665 -1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 4.3021 -1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 1.3189 -0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 0.1852 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9925 -0.7209 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0848 -1.7301 -1.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1892 -2.5592 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2029 -2.3849 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1048 -1.3738 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.5450 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3211 -3.2260 -0.1022 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9334 -3.5526 1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4604 -3.1968 2.1118 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2058 -4.3598 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7785 -4.6328 2.7248 S 0 0 0 0 0 0 0 0 0 0 0 0 13.2351 -5.5723 2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6930 -5.9243 1.2307 N 0 0 0 0 0 0 0 0 0 0 0 0 14.7759 -6.6025 1.3807 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0505 -6.7099 2.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0885 -6.0576 3.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2332 -7.4284 3.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3276 -6.5187 3.3735 O 0 0 0 0 0 0 0 0 0 0 0 0 18.4801 -7.0108 3.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5437 -8.3527 4.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6846 -8.8756 4.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8150 -8.0562 4.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0078 -8.5622 5.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0831 -7.7408 5.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 23.0204 -6.4016 5.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8823 -5.8765 4.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7511 -6.6942 4.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5593 -6.1869 4.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 4.8525 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9199 2.8549 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 1.1827 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 3.5112 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3353 5.1786 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5978 0.5193 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 -0.3581 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 -1.8677 -1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2627 -3.3446 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8916 -1.2355 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9231 0.2415 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6556 -3.5740 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0176 -5.3207 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9692 -3.8185 0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9649 -7.8160 4.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5222 -8.2545 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6758 -8.9839 4.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7209 -9.9149 5.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0710 -9.5977 5.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 23.9986 -8.1326 6.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 23.8879 -5.7710 5.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 21.8481 -4.8368 4.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 19.4966 -5.1510 3.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 36 59 1 0 0 0 0 M END > ZINC00932583 $$$$ ZINC00964445 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 -10.1262 -3.5369 2.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6905 -3.1795 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3381 -2.6794 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0229 -2.3511 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0546 -2.5240 1.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 -3.0316 2.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7281 -3.3528 3.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7183 -2.1919 1.3997 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -3.0455 1.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5952 -2.3290 1.0698 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 -1.0918 0.9487 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 -0.9480 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1200 0.5602 1.0706 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 1.7166 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 3.1124 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4551 3.9554 1.5622 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9936 5.1078 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2090 4.9218 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7966 3.6782 -0.5449 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2931 6.3264 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7818 7.2930 1.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0252 6.3691 3.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3227 7.5801 3.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9261 7.3661 5.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2369 8.6308 6.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 8.3791 7.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9288 8.6650 8.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6780 8.4296 9.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4561 7.9176 10.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 7.6370 9.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7394 7.8676 8.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 9.7615 5.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9981 9.5950 5.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2016 10.6305 5.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 11.8360 4.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1432 12.0045 4.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9403 10.9672 5.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 -4.5365 1.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3018 -4.5787 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3312 -3.3950 3.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7842 -2.8952 1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0919 -2.5451 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7482 -1.9605 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 -3.1710 3.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0062 -3.7440 4.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0361 1.6845 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3148 1.4357 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6309 5.6383 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 5.5981 3.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 8.4185 3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3897 7.7951 3.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 6.5278 5.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 7.1511 5.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2859 8.8960 6.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8820 9.0688 8.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4353 8.6491 10.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2587 7.7372 11.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5318 7.2374 9.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 7.6483 7.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 8.6545 5.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1318 10.4990 5.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 12.6464 4.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 12.9465 4.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0101 11.0988 5.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 -5.0375 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 -4.8658 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 -4.7848 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC00964445 $$$$ ZINC00964514 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 -4.8175 2.2223 2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 0.7881 2.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0046 0.0267 2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0670 -1.2895 1.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 -1.8481 1.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -1.0864 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8173 0.2337 1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 -1.6508 0.3406 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 -2.6745 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -2.8877 -0.1900 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3248 -2.0810 -1.1694 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3401 -1.2944 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9901 -0.0254 -1.9323 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 -0.1713 -3.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2484 0.8475 -4.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7834 2.0586 -4.4645 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 2.6752 -5.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 1.7783 -6.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 0.6492 -5.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 4.0569 -5.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 4.4928 -6.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 4.8368 -5.3138 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9812 6.2099 -5.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 6.8712 -4.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2985 8.3052 -5.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 9.1178 -5.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 9.8451 -6.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6044 10.5867 -6.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2740 10.6090 -4.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7872 9.8862 -3.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6313 9.1404 -3.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 8.9157 -4.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3016 8.8880 -3.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3066 9.4438 -2.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3967 10.0361 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4838 10.0688 -4.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 9.5084 -5.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0894 -3.4168 2.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3839 2.2654 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1990 2.7967 1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8232 2.6422 2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8341 0.4610 2.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9450 -1.8818 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0561 -2.8765 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 0.8276 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 -1.1724 -3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 0.0052 -3.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 1.9432 -6.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7689 4.4891 -4.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 6.1960 -6.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 6.7741 -5.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 6.8851 -3.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9710 6.3070 -4.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 8.2974 -6.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 9.8310 -7.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9845 11.1517 -6.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1773 11.1913 -4.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 9.9038 -2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2510 8.5757 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4480 8.4289 -2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2384 9.4186 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1800 10.4736 -2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3353 10.5319 -4.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5495 9.5340 -6.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 -4.2756 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 -3.7590 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 -2.7526 2.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 45 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC00964514 $$$$ ZINC00965622 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 3.5773 0.3783 -11.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 1.8370 -11.7953 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5220 2.3106 -12.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6135 1.8896 -11.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 1.7362 -10.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 1.7887 -10.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1486 1.9857 -11.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 2.1339 -13.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9590 2.0856 -13.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 2.5461 -10.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 3.0714 -10.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5624 2.9567 -11.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 3.7842 -9.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5883 4.3285 -9.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 5.0193 -7.7709 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0194 4.5622 -7.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 3.9201 -8.3184 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 4.8321 -5.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 3.4754 -4.8121 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 4.0355 -3.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 5.1465 -3.3128 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 5.2383 -2.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 4.2009 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 3.3984 -2.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 2.1753 -1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 0.9873 -2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -0.2154 -1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3994 -0.2383 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 0.9416 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 2.1515 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 3.3126 -1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4906 3.2115 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.9366 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 0.3402 -11.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 -0.0953 -10.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 -0.1493 -12.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3982 1.5786 -9.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 1.6733 -9.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 2.0241 -11.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9335 2.2877 -14.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5266 2.2014 -13.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 2.6376 -9.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3575 4.3276 -10.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 4.9103 -6.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 5.7661 -5.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 1.0022 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 -1.1399 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8465 -1.1806 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0695 0.9204 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1345 2.6065 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 4.2079 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4076 2.7432 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.8845 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 3.3553 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.9201 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC00965622 $$$$ ZINC00965623 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 2.5438 2.8449 -12.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 1.8370 -11.7953 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9459 1.2988 -12.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 0.8589 -11.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1117 1.2117 -10.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 0.3160 -10.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0760 -0.9359 -10.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 -1.2904 -11.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 -0.3932 -11.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 2.5461 -10.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8438 3.0714 -10.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5624 2.9567 -11.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3299 3.7842 -9.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5883 4.3285 -9.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 5.0193 -7.7709 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0194 4.5622 -7.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 3.9201 -8.3184 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3293 4.8321 -5.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6672 3.4754 -4.8121 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 4.0355 -3.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 5.1465 -3.3128 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 5.2383 -2.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 4.2009 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6633 3.3984 -2.1990 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 2.1753 -1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5640 0.9873 -2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -0.2154 -1.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3994 -0.2383 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 0.9416 -0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5168 2.1515 -1.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 3.3126 -1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4906 3.2115 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.9366 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7171 3.3831 -12.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 3.5524 -13.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1841 2.3173 -13.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 2.1883 -9.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6078 0.5932 -9.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 -1.6369 -10.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -2.2685 -12.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7294 -0.6703 -12.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 2.6376 -9.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3575 4.3276 -10.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2546 4.9103 -6.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 5.7661 -5.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 1.0022 -2.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6079 -1.1399 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8465 -1.1806 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0695 0.9204 -0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9191 4.2079 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4076 2.7432 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1345 2.6065 -1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.8845 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 3.3553 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.9201 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC00965623 $$$$ ZINC00965643 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 1.5746 0.1735 -15.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 0.8042 -14.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1031 1.7668 -14.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 2.3510 -13.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1024 1.9618 -11.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1087 0.9947 -11.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 0.4189 -12.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 -0.6307 -12.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 2.5467 -10.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8953 2.9221 -10.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 2.6661 -11.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 3.6422 -9.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7047 4.0362 -9.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7240 4.8114 -7.7141 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 4.5754 -7.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 3.9306 -8.3353 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3300 5.0017 -6.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4341 3.6852 -4.8113 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 4.4295 -3.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 5.6179 -3.5068 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 5.8399 -2.3808 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 4.8162 -1.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 3.8815 -2.2682 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6883 2.6221 -1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 1.5122 -1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 0.2734 -1.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4962 0.1367 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3076 1.2382 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 2.4830 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7093 3.5667 -0.9604 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9482 3.3490 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 4.6876 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6383 4.0758 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4901 2.7030 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 2.1418 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8872 2.9531 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 4.3262 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4765 4.8874 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 0.7543 -15.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 0.1556 -16.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2520 -0.8455 -15.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 2.0655 -15.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 3.1064 -13.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 0.6933 -10.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 -0.1508 -12.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6390 -1.3210 -13.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6363 -1.1793 -11.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0190 2.6822 -9.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5108 3.9000 -9.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 5.1959 -6.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 5.9088 -5.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9334 1.6160 -2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6546 -0.5902 -1.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 -0.8334 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2530 1.1281 -0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4872 4.2928 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7525 2.9526 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5501 2.6358 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 5.6743 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6809 4.0504 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 2.0689 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 1.0692 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8737 2.5144 -0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 4.9603 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 5.9600 -0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC00965643 $$$$ ZINC00965644 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 1.5735 0.1739 -15.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 0.8045 -14.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 0.6903 -13.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9530 1.2666 -12.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 1.9619 -11.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 2.0702 -12.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 1.4964 -13.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 2.5467 -10.6081 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 3.0736 -10.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5587 2.9664 -11.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 3.7791 -9.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5898 4.3249 -9.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6223 5.0046 -7.7643 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0274 4.5418 -7.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 3.9061 -8.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 4.8019 -5.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6849 3.4380 -4.8095 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7886 3.9874 -3.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 5.0968 -3.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 5.1800 -2.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 4.1382 -1.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 3.3420 -2.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2768 2.1174 -1.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 0.9299 -2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1743 -0.2744 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4347 -0.2993 -1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 0.8801 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5481 2.0916 -1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2238 3.2523 -1.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5230 3.1492 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 3.8638 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 3.0906 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 1.7085 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 0.9994 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1828 1.6724 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 3.0544 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 3.7636 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -0.8452 -15.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7255 0.7546 -15.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3539 0.1563 -16.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1168 0.1495 -14.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 1.1771 -12.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 2.6061 -11.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 1.5844 -13.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0567 2.5732 -9.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3564 4.3304 -10.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 4.8796 -6.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7136 5.7336 -5.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 0.9463 -2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6420 -1.1985 -1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 -1.2428 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1053 0.8574 -0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4439 2.6741 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1657 2.5494 -1.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9505 4.1454 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 4.8080 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 3.2802 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 1.1828 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0407 -0.0804 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 1.1184 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1467 3.5802 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 4.8434 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC00965644 $$$$ ZINC00966265 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 1.8521 1.7423 5.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 2.1435 4.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6094 1.2993 5.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9151 1.6624 4.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 2.8744 4.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 3.7347 3.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 3.3708 4.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 4.3972 3.8193 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 5.3291 3.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 4.9560 3.3699 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7783 6.8490 2.6282 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 7.5925 2.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 8.9404 1.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 9.1561 0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 10.4917 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2465 11.0824 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4952 10.1055 2.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 11.1704 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 12.3768 -1.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2095 10.4540 -2.3572 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4778 11.1285 -3.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 10.0944 -4.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 10.7988 -6.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1766 11.4042 -6.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 12.7366 -6.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 13.2931 -6.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 12.5146 -5.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5303 11.1807 -5.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 10.6256 -5.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 9.7999 -7.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 8.6262 -7.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 7.7078 -8.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 7.9675 -9.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1618 9.1437 -9.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 10.0598 -8.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 2.0877 6.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9411 0.6569 5.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 2.1923 4.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 0.3489 5.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 0.9932 5.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 3.1507 4.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 6.9454 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 7.7124 3.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 12.1363 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0889 9.4918 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 11.8542 -3.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4380 11.6412 -3.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 9.3687 -4.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 9.5817 -4.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 11.5853 -6.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5052 13.3437 -6.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7583 14.3351 -6.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 12.9484 -5.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3805 10.5725 -5.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 9.5835 -5.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 8.4252 -6.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 6.7890 -8.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 7.2516 -10.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7865 9.3468 -10.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 10.9788 -8.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC00966265 $$$$ ZINC01093587 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 2.3954 5.2277 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 5.9337 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 5.2791 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0251 3.8815 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 3.1598 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 3.8652 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1660 1.7526 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 1.7368 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2886 3.1388 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 3.8191 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5127 3.4809 -0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 2.4414 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0919 1.6167 -2.5796 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 4.1882 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9999 5.0715 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7608 3.8587 -1.7354 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0448 4.5639 -1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9488 4.0012 -2.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2696 4.7267 -2.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3907 4.3309 -2.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3872 5.2455 -2.3868 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2882 5.1772 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9223 6.2742 -3.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5754 5.9944 -3.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8383 6.8763 -4.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4299 8.0086 -4.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7582 8.2890 -4.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5040 7.4324 -3.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 1.0219 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2700 -0.4020 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6433 -1.0226 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2627 -1.3179 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 -1.8816 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 -2.1638 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5336 -1.8680 -1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -1.2996 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5128 -2.7721 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0715 -3.0161 -1.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 5.7678 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 7.0135 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 5.8378 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3452 3.3303 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0956 1.2028 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 4.6031 0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6019 3.1545 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5232 4.4268 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8778 5.6266 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4704 4.1383 -3.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1158 2.9385 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4907 3.4255 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8042 6.6645 -4.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8591 8.6909 -5.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2118 9.1878 -4.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5368 7.6597 -3.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7316 -0.7158 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -0.7254 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7611 -1.1028 2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0060 -2.1075 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0270 -2.0835 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 -1.0700 -2.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1208 -3.0562 1.1913 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 3 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC01093587 $$$$ ZINC01125534 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 17.4091 15.1473 2.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 17.4136 14.5747 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3886 14.7110 0.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2375 13.8518 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2825 13.2149 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1824 12.5408 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0216 12.4886 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9703 13.1250 1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0675 13.7966 1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9060 11.8024 -0.6363 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1164 11.1252 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3232 11.1874 1.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9764 10.2908 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1108 9.5123 1.0818 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8657 8.6255 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6954 8.5996 -1.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6923 7.8519 -1.3902 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1670 7.3602 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8922 7.8393 0.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 7.5636 2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9766 6.4394 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4195 5.0821 -0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 4.1180 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8228 2.7791 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 1.8009 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 2.1553 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1566 3.4891 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1268 4.4710 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 1.0862 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.2825 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 1.3497 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 1.1055 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7212 0.2922 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1223 0.3142 2.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6178 1.1413 3.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 1.9550 3.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 1.9369 2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5703 14.8730 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2727 14.7728 3.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4564 16.2350 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1828 13.2546 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2163 12.0491 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0661 13.0859 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0283 14.2862 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6976 11.8119 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3664 9.5195 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2832 10.9274 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2433 6.6822 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9982 8.4197 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 7.3838 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 6.6406 -1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4487 6.6075 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8628 2.5017 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1284 0.7584 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 3.7635 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 5.5126 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 -1.0558 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 -0.2964 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 -0.4702 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 2.3247 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8694 1.3357 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6333 0.5764 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 -0.3571 0.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -0.3180 3.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 1.1552 4.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 2.6045 4.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1499 2.5726 2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC01125534 $$$$ ZINC01262862 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 7.6546 5.2817 0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6528 4.2211 1.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3106 4.5238 0.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3860 3.4869 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 2.1832 1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 1.9587 1.3381 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0398 2.9460 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2310 2.6906 1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9755 1.1602 1.3984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1311 4.0682 0.9505 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 5.4002 0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6244 5.6533 0.7526 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 6.3376 0.5978 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 7.7467 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 8.5713 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7692 10.0430 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 10.1996 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 10.8571 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3913 10.9966 -2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 10.4874 -3.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6272 9.8349 -3.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9555 9.6909 -2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 10.8720 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 10.5283 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 11.2860 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7971 12.3931 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 12.7400 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 11.9793 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8397 3.3802 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 3.3502 2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0073 2.6316 2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4689 2.6020 3.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 1.5432 4.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 1.5184 6.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 2.5476 6.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 3.6037 5.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 3.6310 4.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8792 5.6947 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5641 4.8697 0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2661 6.0698 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4864 1.0268 1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4071 6.0656 0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 8.1067 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 7.8476 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 8.2113 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 8.4704 1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 10.3784 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1418 11.2585 -0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 11.5066 -2.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 10.5996 -4.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 9.4374 -4.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 9.1811 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 9.6658 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 11.0151 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6988 12.9872 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8487 13.6052 1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 12.2504 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 3.9100 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 2.3599 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 2.8204 3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2447 4.3704 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 3.1614 1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 1.6113 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4803 0.7371 4.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 0.6932 6.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6843 2.5264 7.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3007 4.4076 6.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 4.4561 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 12 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 16 47 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > ZINC01262862 $$$$ ZINC01269758 -OEChem-08230709463D 74 78 0 1 0 0 0 0 0999 V2000 7.2298 5.8541 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0270 5.3191 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6181 5.4568 1.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1521 6.6801 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 6.5229 3.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 4.4219 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 4.5508 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 3.5258 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 2.3720 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2687 2.2381 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 3.2615 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 1.2555 0.1399 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1199 0.4577 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 1.7791 0.2730 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4159 2.1006 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3186 2.9527 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 3.2896 -1.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 2.7968 -2.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 3.6094 -3.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 3.1440 -4.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 1.8585 -4.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4458 1.0533 -3.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 1.5179 -2.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 0.7379 -1.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1736 -0.5973 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -1.0655 -2.4831 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 -1.5085 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8129 -2.9458 -0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -3.8570 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -3.4035 1.6521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 3.6318 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1110 2.5892 -0.7210 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0415 2.3071 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9529 1.3408 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 0.7905 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -0.3617 -0.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4668 3.1948 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 3.6487 0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0324 4.2093 1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9549 4.3056 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6305 3.8455 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3868 3.2908 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1706 4.8476 0.2404 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6106 5.2862 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9451 6.9057 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2780 5.7517 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6462 5.8871 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3116 4.2676 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7589 7.5235 1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 6.8586 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 7.4331 3.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6707 5.6795 3.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3205 6.3444 3.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 5.4515 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 3.6252 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 1.3337 -0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1975 3.1581 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 4.6134 -3.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 3.7834 -5.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5870 1.4875 -4.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 0.0510 -3.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -1.4580 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1618 -1.1943 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -2.9964 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 -3.2600 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 3.9452 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 4.4931 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5994 0.6421 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 1.5929 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0737 3.5688 1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2844 4.5676 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3494 3.9197 -2.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 2.9318 -2.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -5.1726 0.3514 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 55 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 21 22 2 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 2 0 0 0 0 29 74 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 37 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 36 2 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 41 2 0 0 0 0 40 43 1 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC01269758 $$$$ ZINC01436598 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -1.8299 1.3184 -0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2477 1.7413 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 2.9994 0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 3.5210 1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 2.8376 2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 3.3775 4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 4.6069 4.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 5.2821 2.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0242 4.7481 1.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 5.4208 0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 6.6724 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 7.2680 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 6.9782 -1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2780 7.5248 -2.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2929 8.3612 -3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1834 8.6511 -2.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 8.1081 -1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9461 9.7018 -3.0429 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3789 2.6549 5.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6196 3.2414 6.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 4.6073 6.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 5.3755 6.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 6.7518 6.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 7.3712 6.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8340 6.6163 7.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7875 5.2393 7.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8474 9.1297 6.8528 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 9.6211 5.8409 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2231 9.4804 6.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1824 9.5732 8.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8367 9.3316 8.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 9.7119 9.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 9.4600 10.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 8.8443 9.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1893 8.4993 7.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 8.7466 7.6285 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3151 0.3587 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 2.0693 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 1.2258 -1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9159 0.9904 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3623 1.8338 1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 1.8890 2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 5.0268 5.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9951 6.2311 2.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9037 6.5160 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3469 7.3526 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9244 6.3248 -1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1445 7.2987 -3.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3897 8.7885 -4.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1992 8.3376 -0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 1.6383 5.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 4.8931 5.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 7.3472 5.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 7.1063 7.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 4.6512 7.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 10.0016 8.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 10.1933 10.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 9.7401 10.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 8.6380 9.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 8.0203 7.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 50 1 0 0 0 0 19 20 2 3 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC01436598 $$$$ ZINC01453246 -OEChem-08230709463D 57 60 0 0 0 0 0 0 0999 V2000 20.8276 -2.9960 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7869 -4.0851 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1279 -4.4580 1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1726 -5.4564 1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8760 -6.0815 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5387 -5.7122 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4909 -4.7108 -1.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8345 -7.1698 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4832 -6.5613 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8657 -6.3214 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6647 -5.7771 -1.6115 N 0 0 0 0 0 0 0 0 0 0 0 0 13.0744 -5.4600 -0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2525 -5.9566 0.6997 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8279 -4.8826 -0.2711 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0513 -4.5652 -1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4421 -4.7845 -2.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7312 -3.9538 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9371 -3.6293 -2.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6915 -2.8871 -1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6116 -3.0683 -2.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4521 -2.3735 -2.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3411 -1.4876 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 -1.2996 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5734 -1.9926 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 -0.7999 -1.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1399 0.0933 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 0.7630 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 0.1850 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 0.7990 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3156 1.9910 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3480 2.5693 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5855 1.9550 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2712 -3.6957 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9062 -3.4909 1.2778 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8052 -3.4354 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 20.8502 -2.4766 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5801 -2.2884 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3591 -3.9691 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6578 -5.7477 1.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3101 -6.2036 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 20.0055 -4.4192 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8120 -7.6898 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0812 -7.8771 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3444 -6.5743 -2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5163 -4.7078 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2334 -3.9223 -3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6965 -3.7561 -3.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6197 -2.5124 -3.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3200 -0.6071 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4017 -1.8486 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 0.8498 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 -0.4662 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 -0.7465 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2857 0.3473 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 2.4683 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 3.5004 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 2.4063 -1.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 3 0 0 0 0 M END > ZINC01453246 $$$$ ZINC01469281 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 5.1960 11.5799 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 12.7954 0.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 12.7214 0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 11.5023 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 11.4205 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 12.5692 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 13.7968 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 13.8699 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9877 15.0632 0.5661 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 16.1996 0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 12.4850 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7004 11.3275 0.2481 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 10.2229 0.7571 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 8.9976 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 8.8507 0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 7.8375 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 6.5282 1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 5.8035 1.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7344 6.6526 2.1717 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 7.8418 1.8076 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6013 6.4052 2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 4.3443 2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8833 3.7561 2.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8900 2.4001 3.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 1.6216 2.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 2.2040 2.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 3.5604 1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1940 0.2859 2.9296 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 -0.4551 2.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1614 -1.9077 2.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -2.3219 3.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 -3.6595 3.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7716 -4.5931 3.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 -4.2043 2.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 -2.8425 2.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 -2.4539 1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 -3.3875 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1323 -4.7267 2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 -5.1397 2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 10.8578 0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9165 11.1757 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 11.7790 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 10.6145 -0.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 10.4694 -0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 14.6865 0.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7693 17.0841 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 16.3491 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5372 16.0323 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 13.3863 0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 10.3400 1.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 6.1438 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 4.3613 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 1.9436 3.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 1.5952 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1781 4.0136 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2256 -0.0657 3.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5009 -0.3591 1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 -1.6021 3.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 -3.9609 4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -5.6272 3.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5368 -1.4200 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2493 -3.0862 1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9062 -5.4474 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 -6.1807 2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 3 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 51 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC01469281 $$$$ ZINC01469281 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 -16.3640 1.8058 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2690 2.8928 0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.7398 4.1450 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3772 4.3200 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8342 5.5875 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6586 6.7000 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0309 6.5232 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5671 5.2492 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.9022 5.0735 -0.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.6906 6.2498 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0812 8.0564 0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7957 8.2147 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9991 7.1950 -0.5157 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6561 7.3065 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1359 8.2920 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8162 6.2316 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4050 6.2066 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0797 5.0282 -1.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2535 4.4013 -2.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2076 4.8680 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2455 5.1185 -1.6209 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7160 4.5287 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5398 3.2951 -2.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2677 2.8327 -2.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1629 3.5931 -2.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3343 4.8188 -1.8986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 5.2900 -1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9107 3.1341 -2.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8192 3.9669 -2.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 3.2991 -2.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 2.0871 -3.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3312 1.4520 -3.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8722 2.0303 -3.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 3.2838 -2.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 3.9273 -2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2517 5.1816 -1.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9514 5.7598 -1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1438 5.1270 -1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 3.9125 -2.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9145 0.8654 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6115 1.8067 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8758 1.9161 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7396 3.4612 0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7725 5.7207 0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6713 7.3800 -0.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.6012 6.8935 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3375 6.7844 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.7345 5.9690 -0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7277 8.9183 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4140 6.4088 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7261 6.9595 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3987 2.7029 -2.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1306 1.8780 -3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 5.4056 -1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7361 6.2454 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 4.1250 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 4.9272 -2.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 1.6087 -3.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3625 0.4884 -4.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7881 1.5283 -3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 5.6840 -1.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 6.7235 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0851 5.6081 -1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 3.4343 -2.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 3 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 51 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 20 21 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC01469281 $$$$ ZINC01469282 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 4.7792 0.1742 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 -0.6217 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.0406 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 1.4278 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 2.1046 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3931 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -0.6755 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -2.0353 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -2.7047 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 2.1146 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 3.4127 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 4.0984 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 5.4460 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 6.0671 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 6.1662 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 7.5366 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 7.7282 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 6.5390 0.0625 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 5.6122 0.0499 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9642 6.3791 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1182 9.0340 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3891 10.2214 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 11.4334 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4352 11.4709 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1641 10.2895 0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5110 9.0747 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0812 12.6662 0.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2695 13.8423 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1536 15.0627 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5080 14.9265 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3413 16.0431 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8252 17.3027 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4319 17.4831 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5841 16.3472 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 16.5279 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 17.7873 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5083 18.9042 0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8623 18.7680 0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 0.8084 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 0.7982 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 -0.4769 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.9788 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 3.1846 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.5580 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -3.7828 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -2.4257 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -2.4161 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.5633 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 3.6032 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 8.2979 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 10.1928 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4830 12.3541 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2436 10.3215 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 8.1558 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6350 13.8443 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6455 13.8548 -0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9431 13.9381 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4127 15.9071 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4834 18.1589 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5320 15.6718 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 17.9233 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0731 19.8927 0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4958 19.6426 0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 51 1 0 0 0 0 17 18 2 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 21 1 0 0 0 0 19 20 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC01469282 $$$$ ZINC01469282 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 4.7792 0.1742 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5923 -0.6217 -0.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 0.0406 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 1.4278 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 2.1046 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3931 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -0.6755 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2323 -2.0353 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0301 -2.7047 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3023 2.1146 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3180 3.4127 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 4.0984 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5560 5.4460 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 6.0671 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 6.1662 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 7.5366 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 7.7282 0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 6.5390 0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0883 5.6121 0.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2816 4.6310 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1182 9.0340 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3891 10.2214 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0475 11.4334 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4352 11.4709 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1641 10.2895 0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5110 9.0747 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0812 12.6663 0.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2695 13.8424 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1536 15.0628 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5080 14.9266 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3413 16.0432 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8252 17.3028 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4319 17.4832 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5841 16.3473 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 16.5280 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 17.7874 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5083 18.9043 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8623 18.7681 0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7865 0.8084 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8031 0.7982 0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 -0.4769 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.9788 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1743 3.1846 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.5580 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -3.7828 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 -2.4257 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -2.4161 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 1.5633 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3738 3.6032 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 8.2979 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 10.1928 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4830 12.3541 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2436 10.3216 0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 8.1558 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6353 13.8451 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6452 13.8541 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9431 13.9382 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4127 15.9072 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4834 18.1590 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5320 15.6719 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 17.9234 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0731 19.8928 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4958 19.6427 0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC01469282 $$$$ ZINC01483117 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 1.0863 0.5602 -2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2476 -0.1272 -2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -0.5171 -3.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1683 -1.1480 -3.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6942 -1.3891 -2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9945 -1.0040 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7734 -0.3682 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1158 0.1283 0.1407 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4455 -0.3465 -0.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -0.2236 1.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 1.7821 0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9322 2.5138 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 1.9639 0.3423 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 3.9833 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 4.6174 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4439 5.9727 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 6.7482 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 6.1235 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0355 4.7382 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 7.2013 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 8.3520 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9455 8.0995 -0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 9.1195 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3777 9.2645 -1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3622 8.4926 -2.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6262 8.6195 -3.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 9.5307 -4.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0732 10.3081 -4.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 10.1733 -2.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 9.6611 -5.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1974 8.8283 -6.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 9.1105 -7.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5267 10.0704 -8.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 10.3397 -9.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6090 9.6248 -10.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7901 9.8478 -12.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7316 9.1363 -12.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5189 8.1887 -12.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 7.9470 -10.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 8.6621 -9.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 8.4502 -8.6845 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 -0.1764 -2.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 1.0488 -3.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 1.3056 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 -0.3291 -4.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -1.4529 -4.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 -1.8824 -2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4033 -1.1963 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 2.2242 0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 4.0258 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 6.4476 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9903 4.2543 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0216 7.0904 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 9.3326 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2627 10.0724 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 8.8208 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 7.7865 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3922 8.0132 -4.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6321 11.0179 -4.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 10.7781 -2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 9.0358 -6.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9303 7.7815 -6.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 10.6013 -7.9918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 11.0808 -10.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 10.5792 -12.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 9.3087 -13.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 7.6371 -12.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 7.2087 -10.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 41 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 M END > ZINC01483117 $$$$ ZINC01488192 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 5.9167 8.3035 -2.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6760 8.4201 -1.9606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 9.6621 -1.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 9.7238 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 8.6024 -0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 7.4326 -0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0023 7.3378 -1.6070 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 6.3042 -0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7721 5.0670 -1.0069 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8543 5.1502 -1.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1665 4.7477 -2.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2974 5.4537 -2.8034 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 3.9499 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 3.7627 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 4.7573 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 4.5855 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7990 3.4169 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 2.4245 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 2.5964 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 4.3197 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 3.6055 2.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0107 3.9416 3.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 4.9986 3.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 5.7162 2.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 5.3767 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 2.7335 -0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 2.7640 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 1.4749 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5376 1.5070 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2387 2.0351 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6204 2.0721 -2.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3060 1.5688 -0.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6005 1.0321 0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2155 1.0033 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2689 0.5374 1.2054 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4794 0.0026 2.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6653 1.5998 -0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3228 2.1652 -2.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 11.0518 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 8.1915 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8318 7.4330 -3.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0274 9.2017 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7627 10.5617 -1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5851 5.6684 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 5.3624 1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8695 3.2808 0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4429 1.5132 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9985 1.8195 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8464 2.7824 2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6913 3.3812 4.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 5.2640 4.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9843 6.5422 2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1466 5.9376 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8379 3.6200 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 2.8498 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6741 0.6189 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6912 1.3891 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 2.4237 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1656 2.4892 -2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6656 0.5870 0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1348 -0.3570 3.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8254 0.7807 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8758 -0.8238 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4019 2.1281 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0595 1.5973 -2.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0085 3.2017 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0075 11.2885 0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8204 11.8282 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 10.9994 -0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 3.6789 -3.0407 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 70 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC01488192 $$$$ ZINC01492143 -OEChem-08230709463D 70 75 0 1 0 0 0 0 0999 V2000 -1.0700 -0.5984 11.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 0.2588 10.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -0.1523 8.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -1.4370 8.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 -2.2989 9.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 -1.8730 11.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0072 -1.8847 7.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -1.1033 6.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4306 -3.2775 7.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 -3.5799 6.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -4.8840 6.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 -5.9014 6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 -5.6208 6.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 -4.3107 7.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 -4.0252 7.3001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8667 -5.0861 7.1609 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5586 -5.7752 6.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2181 -4.4680 6.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1264 -3.8255 5.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 -4.5626 4.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 -3.9759 3.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9582 -2.6459 2.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6598 -1.9101 4.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7496 -2.5000 5.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8755 -2.0665 1.7134 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4807 -0.6938 1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4445 -0.2196 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0397 1.1877 0.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 1.6317 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5190 0.9567 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 1.6646 -0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6493 3.0513 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 3.7379 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 3.0354 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1506 3.4442 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 2.2612 0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 2.3642 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8717 3.5453 0.3738 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1896 4.6750 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 4.6695 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9909 -5.8336 8.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -5.5130 9.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 -0.2714 12.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 1.2521 10.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 0.5177 8.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 -3.2952 9.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4478 -2.5372 11.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 -2.7916 6.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2160 -5.1157 6.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5454 -6.9210 6.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8338 -6.4198 6.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1436 -3.1232 7.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4842 -3.7141 7.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9810 -5.2464 6.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7129 -5.5978 4.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5637 -4.5522 2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3614 -0.8759 3.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5218 -1.9263 6.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -0.5864 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 -0.0920 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4350 -0.3270 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7292 -0.8214 -0.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -0.1231 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 1.1350 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 3.5949 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 4.8178 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 1.4686 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7169 5.6170 0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 5.5964 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 -6.8556 8.5712 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 36 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 41 42 2 0 0 0 0 41 70 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC01492143 $$$$ ZINC01493444 -OEChem-08230709463D 61 66 0 1 0 0 0 0 0999 V2000 -0.9184 1.4909 4.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0373 2.3074 4.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9885 3.6314 3.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 4.1883 3.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3386 3.3549 3.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 1.9941 3.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5311 3.9139 2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5401 5.2451 2.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3890 6.0080 2.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 5.4838 3.1099 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4195 7.4749 2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 7.8244 1.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 9.1216 1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 10.0385 1.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 11.3553 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 11.7815 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3493 10.8574 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1507 9.5250 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4807 11.6116 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0736 12.8879 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 13.0055 0.3165 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 14.2450 0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 14.4597 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 15.2895 -1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 15.4823 -3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 14.8536 -3.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1858 14.0277 -2.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 13.8312 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1143 15.1014 -5.2874 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9897 13.9685 -0.5892 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7473 14.1807 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4320 13.4537 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5111 12.1310 -1.0239 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 11.1305 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8318 15.2390 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8846 16.2397 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6796 15.9649 -1.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9831 0.4442 4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 1.8835 4.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 4.2510 4.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1127 1.3506 3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4143 3.3072 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4389 5.7054 2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3218 7.6825 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 8.0616 3.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0866 9.7136 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2437 12.0581 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9586 8.8130 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 14.1726 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 15.0842 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0452 15.7837 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 16.1272 -3.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 13.5363 -3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 13.1867 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7376 13.4385 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0938 14.1137 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4343 10.9839 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8175 10.1921 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8427 15.6648 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9471 14.9946 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9391 17.4363 0.4525 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 48 1 0 0 0 0 19 34 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 35 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC01493444 $$$$ ZINC01493446 -OEChem-08230709463D 67 72 0 1 0 0 0 0 0999 V2000 0.5018 -0.9262 2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0084 0.5078 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 0.9549 0.4194 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3104 2.3813 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 3.4259 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 4.6207 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 5.9731 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 6.8640 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3146 6.4391 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 5.1066 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6108 4.1904 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6006 2.8298 0.2141 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 1.9823 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 1.8560 1.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 0.6631 2.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 0.5484 3.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 1.6242 4.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 2.8160 3.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 2.9313 2.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 1.4786 6.0508 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7289 8.1900 -0.3734 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8523 9.0679 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 10.4867 -0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 10.7378 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4572 12.0168 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4910 13.0512 -0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 14.3910 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0449 15.3628 -1.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 15.0457 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8181 13.7581 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 12.7264 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 11.4524 -0.7321 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0428 3.2708 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3664 1.8738 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 0.9022 0.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6466 0.0403 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 0.5744 -1.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1207 1.5095 -2.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -1.5745 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 -0.9540 1.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -1.2718 3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 1.1690 2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 0.5496 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0924 6.3073 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 7.1736 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 4.7900 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 2.4312 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5659 0.9941 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5752 -0.1780 1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 -0.3822 4.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6297 3.6561 4.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 3.8615 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 8.7920 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 8.9873 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 9.9215 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 12.2292 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 14.6491 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 16.3931 -1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 15.8347 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8733 13.5296 -0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 4.0315 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4352 3.3694 -0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1684 1.8496 1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 1.6467 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 -0.9643 -0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 0.0069 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3490 0.0113 -2.8687 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC01493446 $$$$ ZINC01533778 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 12.2681 3.9454 -2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2167 2.8364 -2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6201 2.7929 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5688 1.6839 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 1.6411 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3915 2.4847 1.6976 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9208 2.4498 2.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1926 1.3893 3.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 0.2223 2.4665 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9656 -0.2034 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0182 0.7266 1.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0797 0.2538 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8609 1.1401 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8280 2.2564 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7146 3.0714 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6214 2.7681 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 1.6447 0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 0.8338 0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 3.6395 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 4.2360 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 5.0474 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1764 5.2748 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 4.6973 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 3.8696 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 3.2450 -2.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0871 2.4337 -2.4127 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0101 -0.8286 2.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2665 -0.6648 2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2394 -1.6267 2.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9530 -2.7570 3.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6952 -2.9230 3.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7236 -1.9591 3.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6723 1.3797 4.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8726 2.3243 5.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9512 0.3230 5.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4540 0.3806 6.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6677 -0.8955 6.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2445 3.7764 4.0226 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.0586 3.7458 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6931 3.9763 -3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8016 4.9041 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6832 1.8777 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4262 3.0359 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1537 3.7516 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4106 2.5933 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9968 0.8044 -0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7783 1.8835 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 -0.7702 0.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5603 0.2850 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 2.4903 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 3.9422 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 1.4073 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8103 -0.0394 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 4.0634 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5242 5.5085 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 5.9119 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0637 4.8822 -2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4890 0.2163 1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2222 -1.4968 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7121 -3.5101 3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4714 -3.8061 4.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7408 -2.0890 3.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2894 0.4686 7.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 1.2454 6.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8322 -0.9836 6.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3223 -1.7604 6.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2884 -0.8516 7.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 3.5742 -3.6002 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 68 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC01533778 $$$$ ZINC01533778 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 12.2681 3.9454 -2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2167 2.8364 -2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6201 2.7929 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5688 1.6839 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 1.6411 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3949 2.4816 1.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9242 2.4464 2.9521 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1914 1.3883 3.3969 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9445 0.2241 2.4639 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9574 -0.1976 2.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0174 0.7273 1.0856 N 0 0 3 0 0 0 0 0 0 0 0 0 7.0786 0.2552 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8603 1.1420 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8279 2.2585 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7148 3.0740 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6215 2.7711 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 1.6475 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 0.8361 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4235 3.6431 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9812 4.2396 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8651 5.0515 1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1777 5.2794 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6031 4.7019 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7264 3.8737 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1833 3.2491 -2.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0870 2.4374 -2.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9991 -0.8318 2.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2561 -0.6725 2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2248 -1.6391 2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9335 -2.7695 3.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6751 -2.9309 3.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7077 -1.9624 3.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6713 1.3786 4.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8758 2.3209 5.4484 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9456 0.3243 5.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4488 0.3816 6.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -0.8916 6.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2533 3.7700 4.0261 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13.0586 3.7458 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6931 3.9763 -3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8016 4.9041 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6832 1.8777 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4262 3.0359 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1537 3.7516 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4106 2.5933 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0334 1.2295 3.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1031 0.9144 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7808 -0.7687 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5592 0.2863 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 2.4921 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 3.9449 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 1.4104 1.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8091 -0.0372 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 4.0665 2.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 5.5126 2.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 5.9169 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0648 4.8872 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4824 0.2086 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2081 -1.5127 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6894 -3.5262 3.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4475 -3.8141 4.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7244 -2.0888 3.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2847 0.4647 7.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7980 1.2491 6.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8210 -0.9747 6.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3077 -1.7592 6.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2780 -0.8479 7.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 3.5788 -3.5999 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 47 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 38 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 68 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC01533778 $$$$ ZINC01533779 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 1.5202 11.7561 -5.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 11.1049 -3.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 10.1181 -3.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 9.4669 -2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 8.4949 -2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 8.3285 -3.3658 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8191 7.4990 -3.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3307 6.9956 -2.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7024 7.4300 -0.8846 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7362 6.6087 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 7.7930 -1.1604 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 7.4142 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6848 6.0665 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 4.9160 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 3.6791 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 3.5904 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1248 4.7534 -1.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 5.9849 -1.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 2.2653 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0974 1.8859 -3.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 0.6504 -3.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1231 -0.2197 -2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1565 0.1354 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 1.3826 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6908 1.7702 0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 2.8982 0.9959 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4503 8.6402 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4154 6.1028 -2.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 5.7458 -3.2673 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9234 5.6403 -1.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0260 4.7356 -1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4612 4.3238 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 7.1226 -4.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7582 7.4971 -4.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3353 7.1392 -6.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6095 6.4194 -7.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3033 6.0491 -6.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 6.3965 -5.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 10.9861 -5.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 12.4591 -5.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 12.2870 -5.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 10.5740 -3.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 11.8748 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 10.6490 -3.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 9.3481 -4.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0255 8.9798 -2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0374 10.2368 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 8.1572 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 7.3643 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 4.9860 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 2.7816 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 4.6907 -2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 6.8866 -1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 2.5587 -3.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5669 0.3600 -4.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2684 -1.1840 -2.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2083 -0.5496 -0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 8.9644 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4856 8.3656 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4253 9.4527 -1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7260 3.8506 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8570 5.2240 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6302 3.8354 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3023 3.6337 0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7613 5.2088 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3244 8.0626 -4.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3544 7.4252 -6.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0646 6.1450 -8.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 5.4873 -7.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 6.1069 -5.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3625 0.8734 1.6317 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 71 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC01533779 $$$$ ZINC01533779 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 1.5202 11.7561 -5.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 11.1049 -3.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 10.1181 -3.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 9.4669 -2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 8.4949 -2.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7571 8.3275 -3.3662 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 7.4980 -3.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3311 6.9961 -2.1949 C 0 0 3 0 0 0 0 0 0 0 0 0 5.7041 7.4321 -0.8849 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7387 6.6117 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 7.7938 -1.1601 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2351 7.4153 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 6.0675 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2395 4.9171 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7403 3.6801 -0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 3.5911 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 4.7539 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6288 5.9855 -1.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 2.2659 -1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0975 1.8860 -3.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5938 0.6504 -3.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 -0.2194 -2.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1571 0.1362 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6579 1.3835 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 1.7716 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 2.8997 0.9988 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4526 8.6430 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4158 6.1032 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8969 5.7449 -3.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9250 5.6422 -1.0447 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0275 4.7374 -1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4641 4.3273 0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4410 7.1204 -4.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7562 7.4946 -4.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3323 7.1356 -6.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 6.4150 -7.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2998 6.0450 -6.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7136 6.3935 -5.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 10.9861 -5.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 12.4591 -5.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 12.2870 -5.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 10.5740 -3.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 11.8748 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 10.6490 -3.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6216 9.3481 -4.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8687 6.1745 -2.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 9.4717 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 8.1583 -0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6332 7.3657 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 4.9874 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1731 2.7828 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 4.6910 -2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 6.8871 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 2.5585 -3.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5666 0.3596 -4.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 -1.1838 -2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -0.5486 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 8.9684 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4881 8.3687 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 9.4546 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7269 3.8517 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8579 5.2251 -1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6336 3.8396 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3051 3.6371 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7648 5.2130 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3229 8.0608 -4.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3513 7.4214 -6.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0602 6.1398 -8.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7380 5.4825 -7.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 6.1041 -5.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 0.8751 1.6355 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 47 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 71 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC01533779 $$$$ ZINC01533782 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 -7.2686 -2.7312 -2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2574 -1.3879 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8640 -0.7639 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 0.5794 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 1.1940 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5330 0.5692 -1.5189 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 1.1018 -1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 2.4327 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2375 3.2875 -0.9081 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8936 4.0229 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2334 2.4009 -0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9433 2.8058 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2071 3.5357 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1870 4.9093 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3397 5.5825 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5290 4.8767 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5444 3.4928 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3840 2.8300 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7716 5.5943 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8173 6.3637 -1.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9766 7.0310 -2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1007 6.9409 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0757 6.1834 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9141 5.4976 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8830 4.6809 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8393 4.1818 1.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8570 3.9993 -2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7868 2.9807 -1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 2.2559 -1.7069 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6036 4.3115 -1.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 4.8000 -1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 6.3181 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 0.2562 -2.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 0.5400 -3.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 -0.2552 -3.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -1.3335 -3.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 -1.6199 -1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7564 -0.8319 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 -2.3296 -3.6120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5376 -3.3993 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2613 -3.1757 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0150 -2.5754 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5110 -1.5436 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9884 -0.7197 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -0.6081 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1330 -1.4321 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0855 0.4365 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5838 1.2475 -1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1948 1.9214 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3059 3.4635 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2663 5.4555 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3218 6.6544 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4626 2.9409 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3945 1.7582 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9453 6.4388 -2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0076 7.6271 -2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0024 7.4668 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9559 6.1172 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2117 3.2587 -2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6940 4.6136 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 4.6327 -2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 4.3352 -0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 4.5560 -2.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 6.5622 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 6.6907 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1092 6.7829 -2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 1.3803 -3.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9457 -0.0366 -4.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6150 -2.4618 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 -1.0559 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0120 4.4883 2.2457 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 11 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 71 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC01533782 $$$$ ZINC01533782 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 -7.2686 -2.7312 -2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2574 -1.3879 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8640 -0.7639 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 0.5794 -0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4804 1.1940 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 0.5718 -1.5236 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 1.1046 -1.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 2.4327 -1.3549 C 0 0 3 0 0 0 0 0 0 0 0 0 -3.2344 3.2844 -0.8901 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8871 4.0131 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 2.3959 -0.2780 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.9376 2.7959 0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2017 3.5280 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 4.9023 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3343 5.5775 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5243 4.8731 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5400 3.4885 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3793 2.8236 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7672 5.5929 -0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8147 6.3673 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9743 7.0367 -1.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0969 6.9436 -1.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0702 6.1811 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9082 5.4932 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8752 4.6712 1.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8311 4.1700 1.9346 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 4.0072 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7862 2.9807 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 2.2572 -1.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 4.3100 -1.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 4.7986 -1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 6.3150 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 0.2608 -2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 0.5499 -3.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4592 -0.2437 -3.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -1.3255 -3.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -1.6171 -1.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -0.8308 -1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 -2.3194 -3.6410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.5376 -3.3993 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2613 -3.1757 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0150 -2.5754 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5110 -1.5436 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9884 -0.7197 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -0.6081 -2.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1330 -1.4321 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6357 2.0062 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5066 1.2400 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1884 1.9091 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 3.4507 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2600 5.4474 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3161 6.6500 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4588 2.9376 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3901 1.7513 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9439 6.4447 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0067 7.6367 -2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9989 7.4712 -1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9492 6.1127 0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2160 3.2733 -2.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 4.6193 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 4.6442 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 4.3267 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 4.5630 -2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 6.5506 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 6.6876 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 6.7869 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 1.3929 -3.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 -0.0210 -4.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 -2.4617 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 -1.0588 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0030 4.4761 2.2785 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 48 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 71 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC01533782 $$$$ ZINC01535033 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 -2.5709 2.8279 6.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 2.4637 5.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 2.8424 4.4014 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9296 2.3690 4.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 2.3731 3.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 1.2047 2.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4347 0.7747 1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4705 1.5134 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9865 2.6790 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4740 3.1113 2.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9425 1.0446 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7976 1.6338 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1888 1.2606 -3.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2180 1.0729 -1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 4.2617 4.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2331 4.7661 4.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0794 3.9222 5.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1949 4.4311 6.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4815 5.7958 6.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6313 6.6399 5.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5147 6.1242 4.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6805 6.3447 6.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9772 7.5172 6.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4859 5.5075 7.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5294 5.4855 9.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4216 4.5499 9.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9606 3.9620 8.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4065 4.5365 7.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7952 4.1157 5.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7325 3.1317 5.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2884 2.5606 7.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8947 2.9742 8.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7757 4.2012 10.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8572 5.1581 11.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2167 4.8041 12.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2820 5.7466 13.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7098 6.6126 12.6463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 2.5581 7.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7641 3.9000 6.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 2.2851 7.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 1.3916 5.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 3.0065 5.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 0.6280 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -0.1381 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 3.2538 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0991 4.0243 2.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 -0.0437 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 1.3742 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8284 2.7190 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 0.1754 -3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 1.6803 -3.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1769 1.6602 -3.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 -0.0123 -1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6517 1.3387 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8272 1.4926 -2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8595 2.8667 5.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8495 3.7755 6.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8493 7.6954 5.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 6.7760 4.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9498 6.1094 9.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3572 4.5653 5.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0432 2.7953 4.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0305 1.7811 6.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3318 2.5271 9.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1480 3.1776 10.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8890 4.2909 11.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4849 6.1817 11.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7439 5.0684 10.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5891 3.7805 12.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3300 4.8938 13.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7556 5.6240 14.6221 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 28 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 71 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC01535033 $$$$ ZINC01535056 -OEChem-08230709463D 63 66 0 1 0 0 0 0 0999 V2000 8.1135 7.2626 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 6.8238 2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1179 7.1547 3.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 6.7160 4.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 6.9451 5.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 8.0558 6.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 7.9011 6.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 6.6738 6.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 6.0264 5.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 4.6347 5.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6535 3.7383 6.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 3.1852 7.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 2.3632 8.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7141 2.0928 8.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5428 2.6536 7.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0100 3.4708 6.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2351 1.2844 9.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6538 1.1132 9.2299 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1335 2.0487 8.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1081 0.7201 10.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3566 -0.1663 11.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7756 -0.5303 12.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9415 -0.0009 13.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6903 0.8896 12.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2735 1.2502 11.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 0.0324 8.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1751 -0.5332 7.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 5.9916 7.1100 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 7.4316 7.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 7.0733 8.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 7.2584 7.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 6.9247 8.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6672 6.4159 9.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 6.2362 10.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 6.5650 9.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 6.0027 10.5728 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9921 7.0268 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2473 6.7366 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9315 8.3369 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2175 7.3498 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5332 5.7495 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 6.6288 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 8.2291 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 7.2968 5.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6127 5.6569 4.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 4.5323 4.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 4.3499 5.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 3.3956 7.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.9316 8.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6030 2.4483 7.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 3.9046 5.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4438 -0.5771 10.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -1.2262 13.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2675 -0.2832 14.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6011 1.3032 12.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8585 1.9459 10.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 7.7389 8.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 8.2505 7.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 7.6597 6.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 7.0653 8.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 5.8387 11.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 6.4243 10.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3218 -0.3019 8.0849 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC01535056 $$$$ ZINC01535057 -OEChem-08230709463D 63 66 0 1 0 0 0 0 0999 V2000 -4.4445 -1.4454 -2.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9717 -2.8174 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -3.0970 -2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 -4.4690 -2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -4.6967 -2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 -5.1913 -3.6805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 -5.2535 -3.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -4.7931 -2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 -4.4203 -1.8164 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -3.8489 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -4.9609 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -5.4382 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 -6.4574 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 -7.0021 2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -6.5254 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -5.5024 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -8.0049 3.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 -8.6003 3.7355 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0685 -8.6393 2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 -9.9977 4.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -10.3361 4.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -11.6166 5.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -12.5623 5.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -12.2266 4.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 -10.9436 4.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 -10.5213 3.5938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 -7.7768 4.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 -6.7821 5.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -4.6773 -2.2117 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 -5.3485 -3.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -5.3471 -3.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1606 -4.2480 -4.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5383 -4.2438 -3.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1931 -5.3444 -3.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4679 -6.4463 -2.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 -6.4470 -3.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9239 -5.3424 -3.2669 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4425 -1.2462 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7561 -0.6779 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4718 -1.4346 -3.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 -3.5848 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -2.8282 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -2.3295 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.0862 -3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -5.2437 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 -4.5069 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -3.2532 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -3.2152 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -5.0135 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -6.8301 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -6.9508 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 -5.1283 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -9.5990 4.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -11.8796 5.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -13.5637 5.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -12.9656 4.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 -6.3693 -3.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -4.7331 -4.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 -3.3907 -4.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1038 -3.3833 -4.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9785 -7.3055 -2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5237 -7.3070 -2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -8.1484 5.3935 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 63 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC01535057 $$$$ ZINC01535058 -OEChem-08230709463D 59 62 0 1 0 0 0 0 0999 V2000 2.0104 3.2770 9.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 4.0694 8.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 4.9011 7.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 5.6936 6.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 6.5128 6.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 7.7329 6.3819 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8897 8.1313 5.7751 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 7.1763 4.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 6.1174 5.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 4.8230 4.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9415 4.9338 3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 5.2947 1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 5.3970 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 5.1371 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0198 4.7807 1.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5938 4.6747 2.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2378 5.2369 -0.6730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 5.0728 -0.7563 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3650 5.3636 0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 5.9409 -1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 6.0650 -3.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4777 6.8578 -4.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 7.5338 -3.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 7.4138 -2.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 6.6176 -1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 3.6296 -1.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 2.8242 -1.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5367 7.2361 4.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3258 6.1000 3.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4411 6.1611 3.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7834 7.3483 2.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0078 8.4796 2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8873 8.4303 3.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 2.6150 9.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3213 3.9669 10.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 2.6844 9.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7677 4.7314 8.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 3.3794 7.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6111 4.2392 7.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 5.5911 8.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 6.3556 6.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0575 5.0036 5.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 4.0710 5.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 4.5319 4.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 5.4966 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7587 5.6793 -0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 4.5822 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 4.3936 3.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 5.5399 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 6.9513 -4.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1044 8.1553 -4.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 7.9420 -2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4577 6.5239 -0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 5.1737 4.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0509 5.2815 2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6596 7.3920 1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2803 9.4034 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2826 9.3141 3.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7800 3.2389 -1.1685 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC01535058 $$$$ ZINC01535360 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 1.2429 0.0277 2.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 -0.6908 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8723 -2.0656 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4258 -2.7247 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -2.0092 -1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -0.6354 -1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 0.0244 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 1.7765 0.0592 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 2.2142 -1.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 2.0535 1.3289 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5811 2.3967 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3819 2.2659 -0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 1.6184 -1.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 2.9098 -1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 3.6540 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3857 4.2519 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2058 4.1148 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7858 3.3782 -2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5466 2.7715 -2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 1.9651 -3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 1.9733 -4.2997 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 1.2869 -5.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6520 0.6181 -5.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -0.0824 -6.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3184 -0.1272 -7.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5423 0.5474 -7.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 1.2594 -6.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2895 0.3047 -8.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4896 -0.4686 -9.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3313 -0.7179 -8.9955 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 -0.9604 -10.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -1.7155 -11.8115 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5928 -2.0635 -12.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8294 -1.6489 -13.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3205 -0.6956 -11.9405 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7633 -2.9218 -13.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3154 -4.3486 -13.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 -2.9369 -13.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8193 -2.3511 -15.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4576 0.0252 2.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 -0.4785 2.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4975 1.0562 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 -2.6246 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 -3.7987 -0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 -2.5243 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -0.0770 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9040 2.8542 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 3.7612 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7197 4.8279 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1783 4.5845 -1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4308 3.2748 -2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 0.9389 -2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1816 2.4019 -3.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9180 0.6483 -4.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4372 -0.5967 -6.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7445 1.7818 -6.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2773 0.6671 -9.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3646 -1.8390 -14.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -4.7552 -12.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7154 -4.9694 -14.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3488 -4.3378 -14.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 -1.9204 -13.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7128 -3.5577 -14.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -3.3435 -12.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8527 -2.3403 -15.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 -2.9719 -15.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 -1.3346 -15.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 35 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC01535360 $$$$ ZINC01535412 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 0.0408 1.0675 -2.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 1.4821 -1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2217 1.0639 -1.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 0.7969 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 1.2989 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4035 2.4036 1.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 2.8667 3.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 2.2194 3.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 1.1119 2.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0207 0.6514 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 2.7214 4.7716 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7624 2.0894 4.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 2.6787 5.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 4.1611 4.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 4.6211 5.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5475 4.4302 5.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2985 4.8438 6.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6742 5.4670 7.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 5.6616 7.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5519 5.2376 6.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4729 5.9189 9.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9436 6.5474 9.9465 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7887 5.6340 9.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8034 6.5147 8.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9897 5.9114 8.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7209 4.5358 9.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3219 4.4128 9.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7592 3.2033 9.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5728 2.1360 10.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9533 2.2564 10.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5314 3.4472 9.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3455 6.5321 8.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8850 7.0603 10.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2615 7.6904 9.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7928 8.2107 11.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1378 8.0899 12.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0152 -0.0141 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3733 1.5556 -3.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 1.3654 -2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 2.5637 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 -0.0177 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 1.3593 -0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 1.5520 -2.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3156 -0.2813 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 1.0239 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 2.9068 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6800 3.7322 3.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5560 0.6062 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 -0.2141 1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6106 1.6530 6.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 3.3107 5.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 3.0418 6.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 4.8087 4.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9727 4.2063 3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0297 3.9527 4.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3675 4.6902 6.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8025 6.1432 8.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4824 5.3875 6.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6655 7.5400 8.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6855 3.0988 9.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1312 1.1973 10.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5783 1.4119 10.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6065 3.5376 9.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2583 7.3552 8.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0290 5.7814 8.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9722 6.2371 10.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2015 7.8109 10.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1743 8.5135 9.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9450 6.9398 9.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9938 8.8082 11.2350 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 36 2 0 0 0 0 35 70 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC01535412 $$$$ ZINC01535416 -OEChem-08230709463D 71 74 0 0 0 0 0 0 0999 V2000 8.3025 5.1512 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8468 5.5340 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 6.8680 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 7.2284 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 6.2589 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5277 4.9109 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8762 4.5542 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 3.1021 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 3.8669 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9058 3.5733 1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1689 3.2403 -1.1315 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6790 3.5549 -2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1606 2.7393 -3.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 1.8257 -2.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2854 2.1830 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 1.4840 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7049 0.4489 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6673 0.0920 -2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 0.7764 -3.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 2.7577 -4.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4060 3.5929 -5.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 3.6116 -6.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6720 4.4342 -7.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7770 4.9523 -7.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7709 8.6836 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 9.2096 -1.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2507 10.5193 -1.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0777 11.2826 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 12.6135 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5419 13.1855 -1.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7141 12.4272 -2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0730 11.0967 -2.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5158 13.0539 -3.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8431 13.6338 -4.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6718 14.1586 -5.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 14.7812 -3.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6143 5.1095 -1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9008 5.8932 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4452 4.1739 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2511 7.6312 0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1304 6.5417 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4246 2.8286 -1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1925 2.9422 0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 2.4851 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 4.3424 -2.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 1.7506 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1024 -0.0921 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -0.7241 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3904 0.4988 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 3.1952 -4.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4487 1.7386 -5.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4213 3.1554 -5.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 4.6120 -5.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 4.0491 -7.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 2.5925 -7.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 8.7821 0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5584 9.2364 0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 10.8365 0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 13.2080 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 14.2264 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2114 10.5058 -3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 12.2970 -4.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 13.8508 -3.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6063 12.8557 -4.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 14.9367 -5.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6174 14.5717 -6.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 13.3411 -6.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2159 15.1943 -3.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 15.5593 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 14.4073 -2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 4.5913 -9.0445 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 71 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC01535416 $$$$ ZINC01535417 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 0.3236 2.6373 -0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 1.1263 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 0.4419 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 0.5951 0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2199 1.1764 1.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 2.3662 2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5893 2.9072 3.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 2.2447 3.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 1.0407 3.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 0.5149 2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 2.8133 4.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 3.9700 5.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9853 4.5387 6.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1341 3.8746 7.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 4.4060 8.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5203 5.5951 8.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 6.2699 8.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6027 5.7374 7.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9809 7.5421 8.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 7.9533 9.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9401 8.2467 8.3538 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 8.2714 8.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1171 9.0661 8.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 9.6050 7.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 9.0587 7.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9850 9.3914 6.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 10.2515 5.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 10.7913 5.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4385 10.4746 6.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5728 9.3568 8.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6979 10.6473 9.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 10.9424 9.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2991 12.2136 10.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 12.8212 10.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0408 3.0158 -1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 3.1249 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 2.8478 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9713 0.9158 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -0.6346 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4848 0.8203 -2.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 0.6523 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 -0.4918 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 0.8829 0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0547 2.8745 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 3.8379 3.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 0.5234 3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 -0.4155 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 2.2992 5.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 4.4840 5.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4297 2.9441 6.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7774 3.8892 8.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1173 6.0048 9.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 6.2527 6.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3726 7.7289 9.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 8.9766 6.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4979 10.5075 4.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 11.4640 4.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 10.8967 5.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0138 8.5315 8.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 9.4729 7.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 11.4726 8.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 10.5313 10.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 10.1171 10.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 11.0585 8.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 12.6708 10.6554 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC01535417 $$$$ ZINC01535418 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 -1.2300 -11.4315 5.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -11.9842 5.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1883 -12.4424 6.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5521 -10.8910 4.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0891 -10.5263 3.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5980 -11.1972 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1750 -10.8653 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2426 -9.8617 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -9.1869 1.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 -9.5258 2.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 -8.1993 1.4803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -7.9081 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 -6.7944 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -7.0905 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8819 -6.0743 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 -4.7575 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 -4.4516 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1761 -5.4822 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 -3.0440 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 -2.1746 0.5465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4221 -2.7241 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1473 -3.5987 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 -2.9587 -2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 -1.5609 -1.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9933 -1.4663 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 -0.2445 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 0.8626 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5625 0.7702 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 -0.4319 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2105 -3.5618 -2.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7936 -3.3336 -4.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8405 -3.9458 -5.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4299 -3.7210 -6.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4050 -3.1316 -7.0574 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 -10.5854 5.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 -12.2103 5.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 -11.1051 4.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 -12.8304 4.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 -12.8362 6.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -13.2213 6.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 -11.5963 7.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 -10.0109 5.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5782 -11.2561 4.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3269 -11.9820 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 -11.3912 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 -9.6030 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 -9.0052 3.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 -7.6014 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0171 -8.7980 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 -8.1196 0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 -6.3123 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 -3.9652 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8773 -5.2523 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 -4.6463 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1878 -0.1618 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2040 1.8097 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1659 1.6456 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7609 -0.5004 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 -4.6320 -2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 -3.0904 -2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 -2.2634 -4.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -3.8049 -4.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9170 -5.0160 -5.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8068 -3.4745 -5.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2026 -4.1757 -7.8071 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 30 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC01535418 $$$$ ZINC01535436 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 16.7494 8.3462 -0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3051 8.3069 -0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8615 9.7189 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3939 7.7721 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9931 7.6175 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0992 8.6681 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8142 8.5262 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4231 7.3338 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3186 6.2850 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6018 6.4249 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0223 7.1793 0.5315 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3574 7.8694 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0105 7.4897 2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5769 5.8382 0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2388 5.6448 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3646 6.7067 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 6.5148 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 5.2502 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3891 4.1840 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7463 4.3854 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 5.0398 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2792 5.7030 0.4972 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5351 4.0307 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2636 3.2809 -1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4401 2.4591 -2.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 2.6389 -2.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1276 3.6265 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 4.0159 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 3.4273 -1.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 2.4558 -2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 2.0570 -2.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 1.5118 -3.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7422 2.1591 -5.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 1.1697 -6.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0656 1.8073 -7.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 2.9371 -7.6157 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8134 8.9991 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3985 8.7273 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0654 7.3403 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2411 7.6540 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9254 10.3718 -0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8325 9.6909 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5106 10.1000 0.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7629 6.8038 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3891 8.4713 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4048 9.5998 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1159 9.3471 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0144 5.3549 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3001 5.6040 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3503 8.5127 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9974 7.3780 2.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6755 6.7996 2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 7.6837 0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3278 7.3404 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 3.2042 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4288 3.5630 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 3.3353 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0746 4.7756 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 3.7269 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 2.0042 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0801 1.2967 -3.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9183 1.2410 -3.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 0.6166 -3.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 2.4299 -5.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 3.0543 -5.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2397 0.8989 -5.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 0.2745 -6.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 1.1201 -8.6168 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 36 2 0 0 0 0 35 68 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC01535436 $$$$ ZINC01535437 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 -0.1949 4.8227 -3.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 4.6184 -1.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2977 5.3585 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 4.8105 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 5.1271 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 4.4012 2.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 3.3592 2.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 3.0319 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 3.7567 -0.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 3.6729 -1.5262 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 2.6984 -2.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3336 1.4391 -2.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 0.4214 -3.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 -0.8190 -3.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -0.8825 -2.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 6.4786 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2668 7.6034 -1.0894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0727 6.2405 -0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 4.9375 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 4.7194 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7397 5.7939 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 7.0918 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 7.3181 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0459 5.5751 0.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8645 6.7269 0.6070 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2767 7.5057 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3803 7.2416 -0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0325 6.3577 1.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6716 5.1444 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7460 4.8079 2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1747 5.6801 3.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5322 6.8912 3.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4611 7.2300 2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3421 5.3105 3.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8340 4.5685 5.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2091 3.2378 4.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0028 4.3032 6.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 4.2168 -3.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 4.5247 -4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0477 5.8745 -3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4556 5.9379 2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8927 4.6443 3.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2652 2.7962 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2114 2.2160 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 2.4390 -2.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2948 3.1300 -3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 1.6986 -2.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2385 1.0075 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 0.1620 -3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 0.8530 -4.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 4.1024 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2257 3.7124 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 7.9240 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5992 8.3269 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5355 7.5086 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0048 8.1201 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 6.4628 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3339 4.4610 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2477 3.8615 1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8669 7.5725 4.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9590 8.1760 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0248 4.6669 3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8656 6.2155 4.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0846 5.1770 5.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3765 3.4268 4.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9586 2.6294 4.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8472 2.7092 5.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4480 5.2512 6.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6409 3.7746 7.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7522 3.6948 5.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 -1.8532 -4.2647 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 71 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC01535437 $$$$ ZINC01535723 -OEChem-08230709463D 68 71 0 0 0 0 0 0 0999 V2000 0.7086 3.6018 2.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 3.9637 1.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 5.4832 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7696 3.3098 2.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 3.3666 -0.2875 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 1.6243 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2738 0.6229 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6657 0.6945 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4135 -0.4643 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 -1.6980 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 -1.7802 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6427 -0.6239 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.3906 0.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 0.9586 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 1.5952 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7896 1.8683 -1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 0.5520 -2.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 2.8223 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 2.4941 -1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 2.7006 -0.3063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7407 -1.4242 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -2.0152 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -2.6402 -1.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3893 -3.1775 -3.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6804 -3.0996 -3.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6671 -2.4789 -2.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 -1.9371 -1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0622 -3.7799 -5.0761 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 -0.4007 -0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4827 -1.6367 -0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9615 -1.3704 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4215 -0.0738 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7180 0.1596 -0.4995 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5754 -0.8452 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1155 -2.1415 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8184 -2.3754 -0.2134 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5747 4.0676 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 3.9606 3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8359 2.5192 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 5.7410 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 5.8420 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 5.9491 0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6423 2.2272 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8636 3.6686 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 3.5676 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 1.6506 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 -2.5986 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 -2.7420 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 2.5340 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 0.9222 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 0.0301 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0334 0.7599 -3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6450 -0.0718 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 3.7601 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 3.0169 -3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 2.3697 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 -0.9819 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 -2.2080 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0803 -2.7049 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -3.6619 -3.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -2.4175 -3.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -1.4522 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1658 -2.2868 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2742 -2.1220 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7208 0.7474 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6352 -0.6545 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8163 -2.9626 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7693 2.8223 -2.5120 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 19 68 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC01535723 $$$$ ZINC01535738 -OEChem-08230709463D 74 78 0 0 0 0 0 0 0999 V2000 3.6744 -0.2816 -2.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6955 -1.5896 -1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1141 -2.1626 -1.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -2.5942 -2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1711 -1.2699 0.2880 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -0.6222 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2923 -1.3931 0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0053 -2.7536 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3203 -3.1702 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3458 -2.2402 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 -0.8967 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7449 -0.4566 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1623 0.7909 -0.1237 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2049 0.6741 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 1.8235 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 2.2067 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 2.6129 2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2356 1.0101 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 3.3627 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8773 3.8320 0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 2.0514 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 2.5391 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2328 1.7630 1.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 2.2072 3.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 3.4338 3.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3848 4.2127 2.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9463 3.7649 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 3.9953 5.0631 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6158 -4.4939 0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 -4.8567 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1290 -6.3526 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 -7.1379 0.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 -8.4428 0.5842 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 -9.0282 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4079 -10.4229 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6449 -10.9888 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 -10.2055 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7003 -8.8528 0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4394 -8.2316 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3205 -6.9042 0.2936 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3549 0.4341 -1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 -0.4736 -3.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6637 0.1267 -2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1291 -3.0945 -0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -2.3547 -2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 -1.4469 -0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7295 -2.1860 -2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 -2.7863 -3.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7552 -3.5261 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7889 -3.4757 0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3714 -2.5763 -0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 -0.1842 -0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 1.5271 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 2.6783 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 1.8328 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 2.7477 3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 3.5476 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1267 0.7207 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5159 1.2831 3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 0.1740 2.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 2.7962 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 1.8918 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 0.8074 1.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 1.5988 3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 5.1702 3.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 4.3726 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5350 -4.3740 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4159 -4.5343 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 -6.6666 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 -11.0425 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7422 -12.0605 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7588 -10.6793 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5951 -8.2588 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 3.8711 2.4744 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 2 0 0 0 0 19 74 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC01535738 $$$$ ZINC01535740 -OEChem-08230709463D 78 82 0 0 0 0 0 0 0999 V2000 -1.1374 -0.0435 -3.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 0.1605 -2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 1.2443 -3.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -1.1506 -2.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5587 0.5855 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 0.7121 -1.2680 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 0.8525 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4251 1.4099 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2026 0.6412 1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4549 -0.7206 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -1.1325 3.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8045 -0.1972 3.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 1.1476 3.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 1.5831 2.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3451 2.8290 2.3467 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5460 2.7045 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 3.8513 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 4.4289 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3954 3.3103 -1.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 5.0563 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 5.4818 -1.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9617 5.7433 -1.1355 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7008 4.0963 2.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 4.3558 4.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 3.7611 5.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 3.9942 6.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 4.8318 6.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 5.4311 5.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 5.1928 3.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 5.1303 7.5794 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -2.4570 3.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3366 -2.8149 4.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 -4.3125 4.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 -5.1027 3.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 -6.4102 3.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7376 -6.9917 4.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 -8.3882 4.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6542 -8.9501 5.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2837 -8.1610 6.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1555 -6.8065 6.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3778 -6.1893 5.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 -4.8603 5.3826 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 0.8905 -3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 -0.3509 -4.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8107 -0.8156 -3.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 1.3896 -2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 0.9369 -4.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 2.1783 -3.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1027 -1.9226 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -1.4579 -3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5902 -1.0052 -1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8062 -0.0010 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 1.5727 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0274 -1.4469 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 -0.5299 4.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 1.8643 4.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3830 4.6257 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 3.4947 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 2.6317 -0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9730 3.7418 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5462 2.7605 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 5.8532 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7767 5.4678 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 4.2947 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 4.9067 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7245 4.0411 3.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 3.1108 5.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 3.5261 7.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 6.0848 4.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 5.6603 3.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 -2.4733 5.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3139 -2.3464 4.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 -4.6338 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4117 -9.0122 3.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7716 -10.0232 5.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8820 -8.6318 7.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 -6.2081 7.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 6.1291 -2.2956 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 22 2 0 0 0 0 21 78 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 42 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 39 40 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 41 42 1 0 0 0 0 M CHG 1 78 -1 M END > ZINC01535740 $$$$ ZINC01535741 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 1.9635 3.1383 0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 1.7807 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 1.4741 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 2.2416 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4837 1.6324 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5750 0.2592 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 -0.5078 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 0.0878 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 -0.3996 -0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 0.6235 -0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 0.4736 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0191 0.2499 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 1.3868 2.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -1.0835 1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 0.2231 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1208 0.3680 0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4584 -1.8034 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -2.0961 -1.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2734 -2.4407 -2.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 -2.7038 -3.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4445 -2.6332 -4.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 -2.2938 -4.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6301 -2.0254 -2.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4387 -2.9698 -6.4019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 2.3753 0.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8612 1.6814 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9959 2.6602 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7171 4.0120 0.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6897 4.8839 0.5905 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9612 4.4726 0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0250 5.3797 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3079 4.9306 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5861 3.5805 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5826 2.6736 0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2441 3.0997 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2361 2.2321 0.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 3.3074 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 3.1835 -0.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2985 3.9060 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 3.3065 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5463 -0.2085 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5213 -1.5720 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 -0.3801 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9433 1.3782 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 1.4552 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8462 1.1882 3.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9777 2.3270 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -1.8934 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 -1.2428 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4015 -1.0641 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 -1.9945 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 -2.4451 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 -2.5001 -2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 -2.9687 -4.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5454 -2.2381 -4.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5525 -1.7601 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9320 1.1997 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9197 0.9259 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6907 4.3445 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8247 6.4286 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1226 5.6304 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6132 3.2497 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8134 1.6309 0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2066 0.0382 2.3784 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 64 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC01535741 $$$$ ZINC01535742 -OEChem-08230709463D 75 79 0 0 0 0 0 0 0999 V2000 -0.9577 9.5117 -4.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2706 8.8082 -4.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3528 9.2222 -5.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 9.2062 -3.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0328 7.0115 -4.6271 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 6.6790 -3.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5825 6.7688 -3.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4675 7.1084 -4.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8362 7.1087 -4.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 6.7565 -2.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 6.4189 -1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0756 6.4201 -2.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 6.1327 -1.3601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 6.2950 -2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 6.0765 -1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0438 4.6747 -1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 4.5135 -3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 3.6297 -1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 4.4822 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0286 5.3746 -0.8637 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0578 5.7212 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3362 4.2422 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 3.6928 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6243 2.3361 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 1.5214 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 2.0680 1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4312 3.4392 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9711 1.2274 1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 0.5606 2.5165 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7836 7.4702 -5.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1044 7.4625 -5.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 7.8240 -6.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 8.1923 -7.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4511 8.5205 -8.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8332 8.5009 -8.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9437 8.7835 -8.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0694 8.5987 -8.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6446 8.2163 -6.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2809 8.1521 -6.8381 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3930 7.8229 -5.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6503 9.2282 -5.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 10.5914 -4.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1868 9.2168 -4.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2881 8.7210 -5.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 10.3018 -5.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0454 8.9387 -6.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 8.9916 -2.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 10.2718 -3.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 8.6386 -2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0942 7.3803 -5.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3778 6.7524 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8317 6.1498 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 6.1737 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 6.8197 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 4.6528 -3.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3316 3.5149 -3.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6340 5.2581 -3.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1564 3.7622 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 2.6309 -1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 3.7513 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 5.9382 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 6.2680 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9596 4.3262 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 1.9139 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 0.4625 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2313 3.8692 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4156 7.7414 -6.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4725 7.1913 -4.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 8.2021 -7.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1081 8.7956 -9.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9404 9.0885 -9.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0972 8.7370 -8.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2815 7.9978 -5.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7593 7.5561 -4.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0923 3.3194 -1.6734 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 2 0 0 0 0 19 75 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 66 1 0 0 0 0 28 29 3 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 32 40 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 39 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 40 74 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC01535742 $$$$ ZINC01535796 -OEChem-08230709463D 72 76 0 0 0 0 0 0 0999 V2000 3.7187 -0.2328 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7483 -1.5420 -1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 -2.1009 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8067 -2.5549 -2.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 -1.2308 0.3077 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 -0.5990 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -1.3822 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -2.7459 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2603 -3.1755 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -2.2556 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 -0.9089 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 -0.4558 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 0.7976 -0.1194 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 0.6942 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 1.8532 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 2.2366 1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3158 2.6270 2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 1.0453 2.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 3.4032 1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8654 3.8790 0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 2.0511 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3694 2.5319 1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 1.7465 1.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6769 2.1844 3.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2691 3.4139 3.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 4.2020 2.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9616 3.7605 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 3.9675 5.0583 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 -4.5023 0.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9198 -4.8788 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 -6.3762 0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1748 -7.0210 1.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2503 -8.3529 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 -9.4912 1.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 -10.7345 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -10.8623 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 -9.7464 -0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 -8.4864 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0225 -7.2339 -0.7375 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3895 0.4888 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 -0.4198 -3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 0.1654 -2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 -3.0336 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 -2.2879 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8433 -1.3793 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -2.1567 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 -2.7419 -3.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 -3.4876 -1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 -3.4603 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3159 -2.6018 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8345 -0.2042 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 1.5669 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 2.7046 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5704 1.8374 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5674 2.7650 3.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 3.5567 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 0.7672 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 1.3185 3.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 0.2016 2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 2.8031 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7306 1.8841 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 0.7887 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 1.5688 3.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 5.1617 3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2914 4.3754 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4679 -4.4034 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 -4.5584 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 -9.3971 3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 -11.6159 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3747 -11.8427 -0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1152 -9.8536 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 3.9135 2.5060 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 20 2 0 0 0 0 19 72 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 39 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 37 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC01535796 $$$$ ZINC01535800 -OEChem-08230709463D 71 76 0 0 0 0 0 0 0999 V2000 -0.5656 0.8248 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 -0.6246 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 -1.5489 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 -0.7688 -1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 -0.3764 -1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 0.9045 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 0.8102 -1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 1.7367 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 1.3143 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0781 -0.0297 -0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0580 -0.9527 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 -0.5449 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 -1.2219 -1.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4040 -2.6627 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7558 -3.3942 -2.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 -3.6515 -3.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 -4.3173 -4.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4013 -4.7362 -4.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -4.4833 -3.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -3.8125 -2.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8067 -5.5782 -6.1222 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8523 2.2140 -0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1422 1.7095 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1350 2.8429 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4605 3.6098 0.4563 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3731 4.5976 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8277 5.5032 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7648 6.4426 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3070 6.5491 -0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8883 5.6814 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9428 4.7289 -0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1260 3.4365 -1.8423 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3654 2.0759 -2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 2.8087 -1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 2.4120 -3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 3.6358 -3.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 4.0392 -4.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1654 3.2387 -3.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 -0.9998 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 -1.3469 -1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4754 1.0962 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9899 1.4834 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1291 0.9276 0.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 -1.3642 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1997 -2.5873 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 -1.3538 0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 -1.8042 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -0.1200 -2.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3729 2.7796 -1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0753 -0.3518 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 -1.9935 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0593 -2.9959 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 -2.8726 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 -3.3283 -3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 -4.5144 -5.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3935 -4.8098 -3.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8177 -3.6147 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0949 1.2454 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4555 0.9688 -1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4274 5.4491 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0948 7.1227 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0498 7.3032 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3003 5.7516 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 1.5844 -4.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 4.3333 -3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7424 3.3813 -4.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 3.6184 -5.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 5.1095 -4.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 2.6640 -4.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 3.8263 -2.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -0.9483 0.2158 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 39 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 32 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 38 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 40 2 0 0 0 0 39 71 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC01535800 $$$$ ZINC01536691 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 10.4851 0.5367 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3118 1.7590 -2.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5669 1.9427 -3.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0998 1.5522 -3.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8474 1.4939 -2.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1486 2.6533 -2.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9993 2.5998 -1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 1.3868 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 0.2280 -1.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3972 0.2810 -2.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 1.3284 -0.3774 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3394 2.3041 -0.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.7332 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8431 2.2861 -0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 1.4810 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 0.1032 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 -0.4545 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 0.3577 -0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 0.0715 -0.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -0.7615 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 -1.9000 -0.4209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 -0.2480 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 0.9509 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 1.0745 1.9668 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4978 -0.0496 1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7166 -0.9275 0.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 -2.1557 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 -2.5044 0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2921 -1.6384 1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7906 -0.4197 2.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1857 2.2350 2.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9499 1.9780 4.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 3.1900 5.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1870 2.9370 6.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6962 1.8942 6.8668 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 1.5428 1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6393 -0.3505 -2.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3486 0.6840 -1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5910 0.4058 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1577 2.6461 -2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4434 2.8135 -4.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4304 2.0900 -2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7210 1.0555 -4.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2134 0.6178 -4.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0284 2.3814 -4.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5003 3.6010 -2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4534 3.5056 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 -0.7191 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9430 -0.6249 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7135 3.3509 -0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 1.9143 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 -1.5190 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 1.6904 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6356 -2.8315 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9247 -3.4563 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2968 -1.9216 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4009 0.2470 2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 3.1170 2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 2.3994 2.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5103 1.0960 4.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 1.8136 4.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 4.0721 4.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4823 3.3545 4.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2836 0.7442 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1263 2.5035 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 1.5335 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5252 3.8700 7.4077 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 19 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC01536691 $$$$ ZINC01536738 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 -1.2047 1.6482 7.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 2.0686 6.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3705 2.4039 5.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 2.8244 4.3300 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0004 2.3562 4.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1695 2.4033 3.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 1.2656 2.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 0.8794 1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6115 1.6314 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 2.7665 1.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 3.1551 2.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 1.2104 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 1.8562 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 1.5305 -2.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6983 1.3110 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 4.2456 4.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2597 4.7535 4.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1132 3.9085 5.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 4.4206 6.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4892 5.7904 6.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 6.6358 5.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 6.1165 4.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6775 6.3429 6.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9659 7.5174 6.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5112 5.4755 7.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7398 4.9681 7.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1967 4.2095 8.4596 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2842 4.1972 9.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1903 4.9852 9.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1069 5.1535 9.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1137 4.5428 11.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1935 3.7645 11.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2725 3.5896 10.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4815 3.5057 8.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5345 4.3764 9.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8763 3.6413 9.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9135 4.4989 9.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6106 5.5864 10.2776 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8192 1.9527 8.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 0.5641 7.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 2.1164 7.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3551 0.6782 2.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 -0.0098 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 3.3517 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8137 4.0442 3.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 0.1255 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 1.5307 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 2.9368 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6855 0.4499 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 1.9906 -3.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 1.9189 -2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3632 1.5430 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 1.7711 -2.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 0.2304 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 2.8494 5.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8794 3.7641 6.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 7.6949 5.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 6.7691 4.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2666 5.1435 6.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2653 5.7596 9.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2746 4.6710 11.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1886 3.2907 12.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1079 2.9809 11.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7921 3.3016 7.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3765 2.5657 9.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2238 4.5804 10.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6395 5.3163 8.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1870 3.4372 8.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7713 2.7013 9.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1738 4.0545 9.9728 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 3 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC01536738 $$$$ ZINC01537789 -OEChem-08230709463D 75 80 0 1 0 0 0 0 0999 V2000 -1.1956 -0.5067 2.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5145 0.7574 1.9009 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1377 0.4446 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8123 0.7484 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2627 0.5965 -0.1606 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3985 -0.3910 0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 1.6898 0.8473 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8210 2.6335 0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5023 1.9348 1.8010 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9611 2.8397 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 2.1594 3.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5654 1.8958 4.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 1.2540 3.0255 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9270 0.4075 3.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 2.2818 2.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 2.9180 1.5354 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5380 2.4981 3.2219 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 3.4579 2.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 4.6858 3.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7219 4.7249 4.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 5.9402 5.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 7.1177 4.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 7.0825 3.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 5.8706 2.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 3.1871 1.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 4.0677 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0685 3.7943 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 2.6513 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.7753 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0423 2.0396 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9433 1.2875 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9533 0.9465 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6483 0.6590 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 0.6491 -1.3327 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0266 -0.5646 -2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 -1.5418 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 -0.8359 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7303 0.3078 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4322 -1.3301 -3.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4743 -0.7334 -3.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 1.9089 -2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4758 -1.3247 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 -0.3095 3.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 -0.7810 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -0.6283 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 0.9977 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 1.7694 -0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 0.0595 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 3.1916 3.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6683 1.4734 3.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 2.8341 4.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 1.2116 4.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 1.9892 4.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7654 3.8058 5.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 5.9712 6.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 8.0669 5.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5580 8.0039 2.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 5.8438 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4387 4.9628 1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8598 4.4761 -0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4731 2.4422 -1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6729 0.8832 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2527 1.3548 1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3193 2.1198 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 0.4206 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 0.9327 0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 -0.2193 -3.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1203 -1.0797 -1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 -1.9983 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0413 -2.3195 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6222 0.9011 -1.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0002 1.9122 -2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7250 1.9261 -2.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 2.7886 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 -2.4626 -4.0774 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 34 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 41 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 38 71 1 0 0 0 0 39 40 2 0 0 0 0 39 75 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC01537789 $$$$ ZINC01538649 -OEChem-08230709463D 70 75 0 0 0 0 0 0 0999 V2000 7.9484 5.2468 6.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7076 5.0576 4.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1139 6.3397 4.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8731 6.1504 2.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2882 7.4132 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1610 8.4453 2.8603 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6431 9.6154 2.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 10.7259 3.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 11.8937 2.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 11.9825 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6988 10.9007 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2333 9.7092 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3958 8.5238 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0671 8.5395 -0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 7.4132 0.7749 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1000 6.2019 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8112 5.4213 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 5.7516 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6423 5.0401 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 3.9865 -0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 3.6619 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6200 4.3769 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 3.2184 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 3.8840 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 3.1649 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 1.7810 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 1.1042 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2020 1.8141 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 1.0941 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -0.4434 -0.2396 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5982 0.7266 -0.2023 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6928 1.6368 -0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9965 13.2734 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 13.2687 1.0804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 14.3684 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 15.4321 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 16.5468 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 16.6073 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 15.5495 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5214 14.4308 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 18.0118 -0.7298 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6425 6.0729 6.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0029 5.4691 6.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3714 4.3335 6.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0135 4.2316 4.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6532 4.8354 4.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8080 7.1657 4.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1684 6.5619 4.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 5.3244 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8186 5.9282 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8151 10.6687 4.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8698 12.7514 3.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3849 10.9756 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 5.5884 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3781 6.4788 -1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9793 6.5678 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8726 5.2987 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 2.8498 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 4.1238 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 4.9631 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 3.6847 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1271 1.2282 -0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 0.0247 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 14.1116 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 13.3723 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 15.3869 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4225 17.3734 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 15.5984 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 13.6053 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -0.2316 -0.2309 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 29 32 2 0 0 0 0 29 70 1 0 0 0 0 30 31 2 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC01538649 $$$$ ZINC01539162 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 0.9592 13.2899 3.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 11.8194 3.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 11.7139 2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 10.2435 2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3670 10.1396 1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4254 10.0018 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7757 9.9528 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4421 10.0531 0.9488 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 10.1626 1.9078 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8344 10.0432 1.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 8.9112 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9359 8.9044 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5861 10.0232 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8646 11.1524 1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4895 11.1641 1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5830 12.5792 2.0296 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3720 9.8179 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6575 9.7654 -2.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 9.9285 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8541 8.4903 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4320 7.7285 -2.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 6.4110 -2.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 5.8481 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4782 6.6192 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 7.9374 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 4.4337 -1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 3.5256 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5332 2.2081 -0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 1.7826 -1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2252 2.6680 -2.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 4.0014 -2.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0127 4.9543 -3.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 4.5152 -5.1546 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 3.5769 -5.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5324 5.4479 -6.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 5.3026 -7.2914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 6.9021 -5.2886 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7800 6.2278 -3.7509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 13.3650 4.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1406 13.7121 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1547 13.8401 3.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 11.3971 4.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 11.2692 2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5321 12.1362 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 12.2641 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 9.8212 3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 9.6932 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0565 8.0370 0.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5028 8.0242 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6598 10.0147 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3753 12.0245 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4278 10.4995 -0.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 10.3447 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 8.1658 -2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 5.8173 -3.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 6.1871 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 8.5371 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2540 3.8511 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 1.5056 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 0.7504 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6394 2.3284 -3.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7117 9.7523 -1.7153 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 62 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 32 38 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC01539162 $$$$ ZINC01539165 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 -2.0422 9.8029 -4.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 8.6146 -4.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0754 9.1063 -3.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 7.9181 -2.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1746 8.4024 -2.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 8.5145 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 9.0019 -0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1348 9.1460 -1.7922 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3162 8.7923 -2.7166 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4382 9.6125 -2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5129 8.9703 -1.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7971 9.4328 -1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0145 10.5341 -2.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9475 11.1766 -3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6598 10.7156 -2.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 11.5175 -3.5787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1249 9.3013 0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 9.1070 1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 8.1824 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 6.7395 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 6.4026 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 5.0831 2.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5741 4.0888 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 4.4338 0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 5.7572 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 2.6698 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 2.1104 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 0.7885 2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9512 0.0107 2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6945 0.5481 2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 1.8811 1.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 2.4604 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 1.8039 1.9027 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1517 0.8805 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 2.7450 1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1374 2.6038 1.6036 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 3.8643 1.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 3.6828 1.4078 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 9.4526 -5.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3754 10.2816 -3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 10.5210 -5.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8072 8.1359 -5.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6974 7.8966 -3.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2579 9.5851 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 9.8244 -3.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 7.4394 -3.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 7.2000 -2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3443 8.1103 -0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6330 8.9335 -1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0201 10.8931 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1206 12.0365 -3.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 8.3446 -0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 8.8234 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 7.1738 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8846 4.8213 2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2427 3.6673 -0.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 6.0261 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8502 2.7110 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 0.3581 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 -1.0227 2.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 -0.0642 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3784 9.7915 0.8225 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 62 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 32 38 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC01539165 $$$$ ZINC01540371 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 0.7390 -2.0273 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 2.0192 1.2692 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0664 1.5414 2.4517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6750 0.3597 2.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2821 -0.6898 3.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 -1.7952 3.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 -1.8564 3.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7086 -0.8130 2.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 0.2978 2.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 1.4408 1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 -3.0636 3.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8536 -4.0859 2.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -3.8566 1.3654 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 -5.3151 2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5751 -5.7214 2.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9935 -6.9497 2.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2763 -7.4110 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3525 -6.4151 1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4828 -6.6157 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5416 -7.7919 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 -8.7746 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 -8.5912 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0636 -7.6943 3.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4558 -8.6379 4.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5734 -9.4154 5.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9748 -10.3449 6.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7771 -10.3816 6.1819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 3.5241 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 4.2658 1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 5.6464 1.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9566 6.2851 1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 5.5432 0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8970 4.1628 0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0345 7.7900 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7545 8.2576 2.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -2.3788 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -2.3884 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 -2.4046 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -0.1364 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -0.1202 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 -0.6446 4.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7914 -2.6123 4.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6546 -0.8638 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 -3.4595 4.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 -2.7657 3.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 -5.1428 3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7687 -5.8515 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 -7.9486 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4959 -9.6925 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0301 -9.3629 1.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7386 -6.9954 3.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6178 -8.2748 2.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7808 -9.3367 3.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9016 -8.0573 5.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2484 -8.7166 5.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1276 -9.9960 4.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 3.7667 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 6.2260 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 6.0422 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6877 3.5832 0.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 8.2061 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 8.1294 0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 7.8416 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 7.9183 3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8108 9.3462 2.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7721 -11.1319 6.7657 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 2 0 0 0 0 29 73 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC01540371 $$$$ ZINC01541306 -OEChem-08230709463D 76 81 0 1 0 0 0 0 0999 V2000 -3.1287 5.4512 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 6.4386 -1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5120 7.7943 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 8.7408 -1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0605 9.7083 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 10.5770 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7432 10.4831 -2.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4482 9.5133 -3.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 8.6408 -3.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 7.6902 -3.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9826 7.9701 -4.8551 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5153 8.8587 -4.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4360 8.2092 -6.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3959 7.4317 -6.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 7.6442 -7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 8.6444 -8.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 9.4310 -8.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 9.2091 -7.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 10.3354 -9.2643 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2475 9.8285 -10.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 9.0559 -10.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 6.7977 -4.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 5.7669 -4.3288 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2702 9.4073 -4.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9071 10.5549 -5.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8407 10.5328 -6.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 11.6318 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 11.0930 0.8375 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6702 11.1568 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 11.6906 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 11.5956 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4120 10.9697 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 10.4348 2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1941 10.5256 1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 10.0977 2.6194 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 10.4475 1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 10.2181 2.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1812 9.4149 3.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7390 10.0254 5.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 9.3494 6.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 8.0659 6.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 7.4554 5.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6960 8.1261 3.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5813 5.2687 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 4.5124 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 5.8692 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2655 6.0604 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 6.5544 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1665 8.2025 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0746 7.6675 -2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 9.7865 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 11.1658 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 6.6544 -6.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 7.0327 -8.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7817 9.8173 -6.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 9.1938 -11.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 10.6486 -11.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 9.4650 -4.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0644 8.4552 -4.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1241 10.4386 -5.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 11.5046 -4.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5820 11.3504 -7.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 10.6491 -6.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 9.5831 -7.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 11.9273 0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 12.5001 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1243 12.1792 -1.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 12.0116 -0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4819 10.8993 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 9.9476 2.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3343 11.0261 4.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 9.8236 7.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 7.5393 7.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 6.4531 5.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 7.6489 2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1027 6.8986 -5.5277 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 7 8 2 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 22 23 2 0 0 0 0 22 76 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 36 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 2 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 42 2 0 0 0 0 41 73 1 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC01541306 $$$$ ZINC01541443 -OEChem-08230709463D 63 66 0 1 0 0 0 0 0999 V2000 5.5404 5.2197 8.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1997 4.1900 7.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 4.5771 5.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1719 4.6775 5.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7892 5.7397 6.6249 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 5.9644 6.7771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5383 5.1824 6.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 5.4094 6.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 6.4218 7.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 7.2063 7.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 6.9799 7.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 6.6710 7.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2547 5.8466 8.4332 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6627 6.0646 9.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7187 6.2058 8.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2072 5.4753 9.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6712 5.8345 10.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1523 5.1150 11.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7258 3.8620 11.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1623 3.1998 12.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0353 3.7952 13.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4670 5.0506 13.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0253 5.7104 12.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 4.3794 8.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7729 3.9201 7.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 2.8587 7.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0826 1.8621 6.5376 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3478 0.6946 7.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 -0.6505 6.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -1.6265 7.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 -1.2798 8.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1729 0.0468 9.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8145 1.0410 8.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 2.3927 8.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5876 5.4995 7.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 6.0955 7.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 4.8302 9.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1179 5.5434 5.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 3.8272 4.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 4.8782 4.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7562 3.7382 6.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8802 4.3942 5.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 4.7980 5.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6835 7.9969 8.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 7.5927 8.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 7.7301 7.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 6.3794 6.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 7.2819 8.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3247 5.9060 7.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1181 4.3992 9.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 5.7751 10.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7603 6.9106 10.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2772 5.5347 9.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8291 3.3988 10.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6060 2.2189 12.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3797 3.2794 14.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3678 5.5158 14.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5813 6.6912 12.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 -0.9252 5.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 -2.6678 7.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3505 -2.0531 9.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5320 0.3094 10.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 3.5828 8.8441 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 63 1 0 0 0 0 26 34 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC01541443 $$$$ ZINC01541469 -OEChem-08230709463D 75 80 0 0 0 0 0 0 0999 V2000 2.6854 6.5026 -4.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 5.3012 -3.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2663 4.6479 -3.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2310 3.4945 -2.4597 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 2.6514 -2.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 2.0277 -4.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 2.6806 -5.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 2.1166 -6.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4172 0.8811 -6.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 0.2254 -5.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8098 0.8019 -4.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5411 0.2670 -7.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 -0.1988 -8.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 -0.7740 -9.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -0.8833 -10.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 -0.4225 -10.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 0.1568 -8.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 0.6518 -8.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 1.2194 -7.1413 N 0 5 0 0 0 0 0 0 0 0 0 0 -3.4309 1.5098 -7.1349 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9576 1.1425 -8.2502 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 0.6139 -8.9965 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 3.9068 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 3.0577 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2761 3.8824 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 5.1574 0.6914 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3125 5.1460 -0.7074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3829 6.3530 1.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 6.8256 1.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 8.0555 2.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 7.9295 4.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0800 9.0574 4.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1230 10.3117 4.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 10.4379 2.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 9.3098 2.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2658 3.4422 2.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 4.0107 3.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 3.5990 4.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2467 2.6166 5.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 2.0449 4.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 2.4516 2.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 1.5912 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 0.9430 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 6.1692 -5.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 7.2264 -3.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 6.9679 -4.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8502 5.6345 -2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 4.5774 -3.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0647 4.3146 -4.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 5.3718 -3.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 1.8664 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 3.2621 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8202 3.6353 -5.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 2.6291 -7.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 -0.7320 -5.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 0.2949 -3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6453 -0.1135 -7.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 -1.1373 -9.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -1.3317 -11.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3154 -0.5102 -10.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8977 6.1162 2.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 7.1425 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 7.0623 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 6.0360 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 6.9497 4.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0879 8.9588 5.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 11.1931 4.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 11.4179 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 9.4084 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 4.7742 3.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8118 4.0413 5.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 2.2948 6.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 1.2788 4.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 2.0051 2.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 54 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 14 58 1 0 0 0 0 15 16 2 0 0 0 0 15 59 1 0 0 0 0 16 17 1 0 0 0 0 16 60 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 39 40 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 42 43 2 0 0 0 0 42 75 1 0 0 0 0 M CHG 2 19 -1 75 -1 M END > ZINC01541469 $$$$ ZINC01541470 -OEChem-08230709463D 72 77 0 0 0 0 0 0 0999 V2000 -4.7022 10.0442 0.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6728 9.0829 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2726 9.4741 0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 8.5511 1.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 9.0758 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 10.3261 1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 11.5600 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0834 12.7079 1.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 12.6234 3.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 11.3775 3.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 10.2360 3.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 13.8532 4.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 13.9315 5.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 15.0770 6.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 16.1573 5.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 16.0997 4.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 14.9491 3.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 14.8819 2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9585 13.8504 1.3851 N 0 5 0 0 0 0 0 0 0 0 0 0 2.6059 14.1924 0.3239 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0595 15.3879 0.4697 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7078 15.8388 1.6251 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 7.2813 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 6.1521 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0542 5.0947 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 5.5768 -0.7213 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 6.9265 -0.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 4.8122 -1.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 4.1748 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 3.3883 -2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8647 3.9996 -2.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5883 3.2795 -3.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3001 1.9452 -3.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2850 1.3324 -3.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5578 2.0540 -2.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5278 3.7244 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 3.2951 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 1.9430 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4177 2.1766 0.0194 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4751 6.1016 1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6165 6.3535 1.4911 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 9.7656 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 11.0614 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6607 9.9907 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 8.0658 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7143 9.1365 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 10.4912 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 9.4205 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7969 8.3273 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 9.3093 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3846 11.6246 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1436 13.6703 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 11.3060 4.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8912 9.2703 3.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 13.0944 5.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 15.1328 7.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 17.0503 6.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 16.9461 3.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 5.4786 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2132 4.0310 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7137 3.5085 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6825 4.9560 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 5.0410 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3811 3.7584 -4.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8678 1.3816 -4.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 0.2899 -3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7647 1.5752 -1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 4.0055 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0491 1.5732 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2056 5.7758 3.1080 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 53 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 57 1 0 0 0 0 15 16 2 0 0 0 0 15 58 1 0 0 0 0 16 17 1 0 0 0 0 16 59 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 36 40 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 41 42 2 0 0 0 0 41 72 1 0 0 0 0 M CHG 2 19 -1 72 -1 M END > ZINC01541470 $$$$ ZINC01542051 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 3.7359 5.4253 1.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 4.4622 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 3.0764 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 2.1542 -0.0843 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4055 2.0018 -1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6732 3.0865 -2.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4310 2.9166 -3.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9291 1.6659 -3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 0.5839 -2.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9403 0.7420 -1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7281 -0.4018 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6649 -1.1602 -0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6096 -0.6831 0.0489 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.0237 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3847 1.4139 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 2.0883 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3820 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2112 -0.6817 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1665 -0.6994 -0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 0.0630 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 -0.8706 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -2.2182 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4473 -3.0969 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7271 -2.6333 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9649 -1.2486 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 -0.3546 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1029 1.0305 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3825 1.4938 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4642 0.6148 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2722 -0.7325 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -1.8654 0.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2159 -3.0766 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9244 -2.9639 -1.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3262 6.4126 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 5.0588 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 5.4908 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7670 4.8287 -0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 4.3967 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 2.7099 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0200 3.1419 1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2884 4.0637 -1.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6361 3.7620 -3.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5068 1.5386 -4.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0864 -0.3870 -2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 3.1681 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9590 1.9097 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -1.7617 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 0.6865 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 0.6964 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -2.6121 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 -4.1618 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5555 -3.3263 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 1.7236 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5626 2.5587 -0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4697 1.0087 -0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1199 -1.4016 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6460 -2.0135 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9495 -1.7208 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -4.2807 0.7126 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 15 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC01542051 $$$$ ZINC01542336 -OEChem-08230709463D 67 69 0 0 0 0 0 0 0999 V2000 0.0320 1.2740 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 1.6855 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 1.8221 2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 2.2019 3.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 2.4451 3.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 2.3109 2.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 1.9346 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8122 1.7954 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 1.3536 -1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 2.1581 -0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 1.9327 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2326 1.9982 -2.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9652 1.7703 -3.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3162 1.4871 -3.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9401 1.4258 -2.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2118 1.6478 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8242 1.5883 -0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2219 1.2913 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7310 1.2672 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2275 0.9491 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7289 0.9254 2.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9674 1.1407 3.7824 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0470 2.3362 4.7073 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6937 2.7295 5.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 2.8263 7.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 1.7219 7.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 1.8095 8.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 3.0041 9.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 4.1100 8.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 4.0211 7.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8700 3.1006 10.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 2.7775 11.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0175 2.1032 10.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 1.5597 2.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 0.1997 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 1.5213 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 1.8033 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 2.7401 4.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 2.5006 2.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 2.5751 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1785 2.2235 -2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4822 1.8174 -4.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8856 1.3137 -4.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9956 1.2051 -2.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7587 2.0557 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3888 0.3175 -0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1943 0.5028 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5641 2.2409 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7642 1.7135 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3944 -0.0246 0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 3.6996 5.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4670 1.9892 6.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 0.7896 7.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 0.9454 9.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2183 5.0433 8.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6996 4.8851 6.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 4.1112 10.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 1.7669 11.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 2.8474 12.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 3.4881 11.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5657 2.3334 9.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 2.1730 11.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6141 1.0926 10.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0347 2.4840 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 1.1938 3.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7495 0.8115 1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0215 0.6650 3.1208 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 67 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC01542336 $$$$ ZINC01542973 -OEChem-08230709463D 72 77 0 0 0 0 0 0 0999 V2000 0.2289 -5.7533 -5.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1021 -4.5321 -5.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0585 -3.5308 -4.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3202 -3.3840 -3.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6754 -2.1996 -2.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 -1.5843 -3.7629 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0457 -0.7291 -3.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 -2.3872 -4.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -2.2587 -5.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7617 -3.2556 -6.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 -4.3994 -6.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -5.2183 -7.8897 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 -6.0712 -8.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 -4.6435 -8.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5321 -3.4180 -8.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -2.6320 -8.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 -3.0630 -9.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -4.2737 -10.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 -5.0611 -9.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 -1.6621 -1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6962 -2.2888 -1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -0.4735 -1.2467 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 2.0204 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 3.4463 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 3.8547 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5412 4.0410 1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8731 4.4109 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 4.6042 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8504 4.4234 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 4.0484 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 -0.5091 1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 0.0787 1.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -0.3291 2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3588 0.3479 1.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3547 -0.2601 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5788 0.3632 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8103 1.5897 1.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8164 2.1950 2.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5905 1.5742 2.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 -4.3648 -2.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 -6.5245 -5.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6850 -5.4908 -5.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 -6.1277 -6.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 -1.3855 -6.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -1.6881 -8.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7794 -2.4550 -10.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0930 -4.6030 -11.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4154 -6.0025 -10.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 -0.3818 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 3.8472 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 3.8377 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 3.8940 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 4.5525 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 4.8968 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3612 4.5747 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 3.9071 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3692 -0.2324 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9359 -1.5940 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 -0.0486 3.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1561 -1.4103 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1752 -1.2202 0.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3555 -0.1099 0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7679 2.0748 1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 3.1530 2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8139 2.0471 3.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6732 -4.1284 -3.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4058 -5.3751 -3.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 -4.3002 -1.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > ZINC01542973 $$$$ ZINC01543557 -OEChem-08230709463D 77 81 0 1 0 0 0 0 0999 V2000 -1.6970 -0.8814 10.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1569 -0.6765 8.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 0.2225 7.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 0.4243 6.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9415 -0.4487 5.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4531 -0.2638 4.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 0.7940 3.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2415 1.6639 4.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7340 1.4821 6.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 0.9952 2.4527 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1565 0.0632 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 2.0862 1.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 2.4688 0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3341 1.3990 2.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3547 0.4632 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 -0.7595 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1002 -1.6685 1.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -1.3603 1.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6754 -0.1408 2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 0.7743 2.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 1.9785 3.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 3.0832 2.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 2.6797 2.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8024 3.5010 3.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 -2.3568 1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1210 -2.1221 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2280 -3.1187 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5365 -2.9250 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2390 -4.0533 -0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3777 -5.0253 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 -4.4846 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9902 -5.2522 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1896 -6.5305 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4674 -7.0705 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5573 -6.3286 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6912 -4.2045 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3502 -3.8864 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8668 -4.0443 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5159 -3.7310 -2.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8353 -3.4138 -3.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 -1.5218 10.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7816 0.0837 10.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 -1.3519 9.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 -1.6415 8.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -0.2059 8.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 1.1875 8.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 -0.2481 7.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6036 -1.2753 5.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7338 -0.9461 3.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 2.4878 4.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 2.1639 6.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 2.9623 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 1.7145 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 1.6159 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8375 2.7587 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7224 3.3045 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -1.0023 1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8868 -2.6222 1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6869 0.0968 2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2506 3.9174 3.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4310 3.3861 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 -2.2340 2.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0956 -3.3676 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3570 -2.2449 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5261 -1.1114 0.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9706 -2.0136 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 -4.8388 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 -7.1254 -1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6089 -8.0824 -1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5477 -6.7578 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0661 -3.5189 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9272 -5.2293 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9752 -4.5719 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1141 -2.8616 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2418 -3.3588 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1028 -5.0691 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8501 -3.8042 -2.5995 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 23 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 18 19 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 31 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 34 2 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 40 2 0 0 0 0 39 77 1 0 0 0 0 M CHG 1 77 -1 M END > ZINC01543557 $$$$ ZINC01544681 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 -2.0334 15.6563 12.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 15.4758 11.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 15.1555 10.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 15.0162 9.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 15.2024 10.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 15.5171 11.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0532 14.6675 8.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 13.2468 8.1766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 12.7618 6.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0718 13.6516 5.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0814 13.1966 4.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1051 11.8129 4.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 11.3099 2.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 9.9598 2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 9.0701 3.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 9.5251 5.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 10.9089 5.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1104 11.4119 6.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 9.4748 1.5118 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2817 8.1332 1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 7.3936 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3795 6.0299 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 5.4018 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5957 6.1374 1.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4599 7.5005 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 3.9139 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 3.2015 2.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 3.8391 2.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2676 1.8557 2.1120 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 1.2025 3.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 1.8541 4.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7589 1.2069 5.6897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2838 -0.0947 5.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 -0.7574 4.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 -0.1154 3.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3032 -0.8182 1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4957 -0.2263 0.9391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0284 15.9059 13.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0980 15.5846 12.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0866 15.0144 9.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 15.0979 9.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1663 15.6578 12.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1564 15.0679 7.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 15.0986 7.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0530 14.7150 6.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 13.8953 3.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 11.9870 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1815 8.0067 3.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 8.8265 5.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 10.7348 7.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3224 7.8836 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 5.4537 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5143 5.6451 1.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2717 8.0739 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 3.5939 -0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 3.6731 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5226 1.3420 1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 2.8686 4.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 1.7182 6.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 -0.5920 6.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7627 -1.7715 4.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 -2.1170 1.9645 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC01544681 $$$$ ZINC01545009 -OEChem-08230709463D 64 68 0 1 0 0 0 0 0999 V2000 -1.3993 6.5459 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 5.1074 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 4.5310 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 3.1141 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0577 2.7693 0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 1.4191 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2270 0.5264 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 -0.8239 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6282 -1.2497 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -0.3927 -0.1496 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 0.9110 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9874 2.0087 0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 1.9892 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9434 1.8880 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 0.6465 2.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6033 0.5510 3.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 1.7024 4.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6345 2.9470 3.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1837 3.0371 2.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2894 1.6112 5.3371 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6330 2.8332 5.9932 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0708 3.5226 5.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6297 2.5526 7.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6787 1.3130 7.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6030 1.0495 8.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6799 -0.2164 9.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5919 -0.4368 10.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4534 0.5751 10.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4080 1.8130 10.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4794 2.0785 9.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4030 3.3438 8.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4911 3.5641 7.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4124 4.9223 6.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3933 3.4497 6.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 2.8990 6.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6497 1.0232 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3526 6.5558 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 7.1502 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5343 6.9565 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0647 5.0974 -1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6130 4.5031 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6525 4.5409 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 5.1353 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7512 -1.5428 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 -2.3060 -0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 2.9065 -0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8081 1.1306 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 -0.2495 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7672 -0.4191 3.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 3.8448 4.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 4.0058 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 0.5373 7.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0186 -1.0100 8.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6492 -1.4106 10.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1679 0.3737 11.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0818 2.5873 10.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0640 4.1375 8.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0826 4.9544 6.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7073 5.6860 7.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3903 5.1090 6.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 1.2124 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7061 1.9463 0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 0.2702 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4757 4.6105 7.2571 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC01545009 $$$$ ZINC01545020 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 4.9381 7.6854 -0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3501 6.2130 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 5.3302 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 3.8578 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 2.9883 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 3.5625 -0.2455 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9955 2.8446 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2563 3.4617 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 2.6939 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 1.3108 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0816 0.6794 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 1.4382 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 0.8196 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -0.3867 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 1.6438 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 1.0809 -0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1353 0.6604 -1.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8295 1.5136 -2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1133 1.1307 -3.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 -0.1116 -4.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0058 -0.9658 -3.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -0.5801 -2.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 -2.3159 -3.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6979 -3.3232 -3.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -4.6939 -4.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9793 -0.4905 -5.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6402 0.4655 -6.3740 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3620 1.0262 -5.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3560 -0.2498 -7.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7608 -1.3319 -8.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4156 -1.9853 -9.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6693 -1.5623 -9.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2667 -0.4835 -8.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6101 0.1726 -7.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6233 1.4137 -6.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4528 1.2842 -6.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5629 0.4941 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 7.8940 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 8.3143 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2355 7.8969 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0527 6.0015 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8239 6.0043 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4079 5.5417 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 5.5388 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2252 3.6463 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9964 3.6491 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3348 4.5361 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 3.1728 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 -0.3962 0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 1.8329 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 0.2144 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1497 2.4804 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6556 1.7974 -4.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1907 -1.2465 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -2.6480 -3.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2837 -2.2428 -4.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5605 -2.9911 -4.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9719 -3.3963 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0553 -5.4115 -4.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3803 -5.0260 -3.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 -4.6208 -5.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7829 -1.6647 -7.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9487 -2.8279 -9.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1820 -2.0744 -10.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2463 -0.1530 -9.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0769 1.0155 -7.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7940 0.3748 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3886 1.0032 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 -0.4866 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 2.4022 -7.7731 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 35 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 70 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC01545020 $$$$ ZINC01545021 -OEChem-08230709463D 61 64 0 1 0 0 0 0 0999 V2000 -0.4597 -2.4132 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -1.9613 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -0.4443 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5286 0.0076 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 1.5018 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 2.1583 -0.3743 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 3.5042 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 4.2108 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 5.5765 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4885 6.2629 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6851 5.5874 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 4.2049 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9259 3.4314 -0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0143 3.9739 -0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 2.0928 -0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 1.2735 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5346 0.9261 -1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 1.8192 -2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8103 1.5036 -3.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4746 0.2895 -4.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6663 -0.6057 -3.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2027 -0.2872 -2.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 -2.1265 -4.1407 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9361 -0.0230 -5.3446 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6899 0.9803 -6.0282 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3044 1.5246 -5.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5771 0.3282 -7.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1036 -0.7337 -7.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9159 -1.3291 -8.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2051 -0.8687 -8.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6803 0.1900 -8.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8665 0.7882 -7.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 1.9379 -6.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5538 1.7776 -6.6223 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4880 7.7589 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5059 -3.4939 0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 -1.9228 0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 -2.1448 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5341 -2.4517 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4651 -2.2297 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5348 0.0461 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 -0.1759 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 -0.4828 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -0.2608 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6873 3.6883 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 6.1214 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 6.1261 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 1.8311 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7881 0.3578 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6013 2.7644 -1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4393 2.2016 -4.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5774 -0.9849 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0977 -1.0960 -7.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5445 -2.1560 -9.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8409 -1.3361 -9.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6875 0.5497 -8.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2379 1.6152 -6.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 7.9956 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 8.1799 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 8.1834 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2359 2.9688 -7.4193 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 15 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 52 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 33 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC01545021 $$$$ ZINC01545314 -OEChem-08230709463D 71 75 0 1 0 0 0 0 0999 V2000 12.2886 8.6358 -7.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5445 8.0175 -6.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8139 6.7541 -6.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5461 7.6564 -5.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8031 7.1617 -3.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5202 5.8154 -3.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8386 5.3617 -2.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4400 6.2541 -1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7183 7.6010 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4048 8.0540 -3.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6966 5.7595 -0.5374 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6165 4.6732 -0.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4554 6.1680 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3550 6.3475 -0.5131 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0861 7.6868 -0.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7595 7.8888 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1271 6.5697 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1810 5.6357 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8928 4.2755 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 3.8491 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 4.7681 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 6.1321 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1444 4.2894 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 3.2544 -1.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0819 5.0618 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 6.1846 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0300 6.6151 1.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 5.7866 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6350 4.7791 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 3.7919 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 3.8087 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 4.7998 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3539 5.7864 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 7.7944 1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 7.3674 3.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 8.5991 4.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4605 8.1785 5.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 7.0132 6.0828 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0118 7.9190 -7.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5750 8.8931 -8.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8091 9.5359 -7.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8213 8.7343 -5.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1003 7.0114 -7.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5371 6.0373 -7.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2838 6.3136 -5.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1285 8.5387 -4.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2146 6.8745 -5.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8313 5.1182 -4.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6173 4.3099 -2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4030 8.2988 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6261 9.1058 -3.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9177 5.8102 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4536 5.7304 0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5355 7.2542 0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8316 8.4661 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 8.8415 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6976 3.5564 -0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3856 2.7927 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 6.8440 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 6.6578 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 3.0168 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 3.0443 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 4.8008 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8321 6.5561 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 8.4936 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1198 8.2769 1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 6.6682 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 6.8849 3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 9.2983 4.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4098 9.0815 4.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2693 9.0984 6.7452 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 38 2 0 0 0 0 37 71 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC01545314 $$$$ ZINC01545322 -OEChem-08230709463D 63 68 0 0 0 0 0 0 0999 V2000 5.4300 1.5281 0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1231 2.7188 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4192 3.8945 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 3.8630 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 2.6657 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0703 1.4867 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 2.8194 0.5988 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 3.9795 0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 5.0650 0.2742 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0643 4.3004 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 4.5962 1.6665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8642 4.9087 1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 4.9349 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0101 5.2460 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 5.5459 2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7339 5.5241 3.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3982 5.2067 3.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9852 5.8870 2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5702 5.8225 3.3087 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9028 6.2775 3.4569 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4172 6.1474 4.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8341 6.6591 4.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3504 7.0907 3.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7558 6.3013 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1653 7.1193 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8834 7.4976 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1975 7.0761 -1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7903 6.2669 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0760 5.8794 0.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9041 7.4558 -2.3797 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2333 8.2882 -3.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1670 8.6049 -4.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9944 9.6055 -4.5807 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7817 9.7762 -5.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7191 10.7987 -5.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4289 10.8045 -7.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2631 9.8156 -8.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3553 8.7977 -7.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6334 8.7832 -6.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3939 7.7287 -5.9493 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 0.6118 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2031 2.7265 0.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9439 4.8291 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 0.5423 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2187 5.1636 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6051 3.4436 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 4.7070 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6390 5.2616 -0.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1486 5.7554 4.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 5.1893 3.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4009 5.0982 5.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8010 6.7275 5.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1451 7.4513 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4252 8.1262 -1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8122 5.9406 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5373 5.2495 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9240 9.2144 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3555 7.7679 -3.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8738 11.5842 -5.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1392 11.5981 -7.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8381 9.8417 -8.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2151 8.0207 -8.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5225 6.6352 5.9777 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 63 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 40 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 40 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC01545322 $$$$ ZINC01546198 -OEChem-08230709463D 62 64 0 1 0 0 0 0 0999 V2000 1.5999 11.4405 -3.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 9.9886 -3.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2747 9.1892 -2.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 7.8598 -2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7663 7.3198 -2.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 8.1328 -3.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 9.4616 -3.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 7.5594 -3.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 5.9019 -2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8013 5.0541 -3.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 5.5038 -1.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 4.0025 -1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 3.5983 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 2.0970 -0.0706 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0744 1.8533 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 1.7151 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7134 0.2631 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3767 -0.4010 0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5057 -0.3483 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 0.4158 3.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 -0.1551 4.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 -1.4999 4.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6114 -2.2653 3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8724 -1.6972 2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7981 -2.1164 5.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1689 -3.4582 5.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9081 -4.0286 6.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2916 -3.2680 7.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9309 -1.9336 7.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1869 -1.3550 6.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2284 -3.9899 8.5695 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 1.3312 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8441 1.9254 -0.0637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 6.9909 -1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0248 11.5412 -4.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6764 12.0162 -3.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 11.8144 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2375 9.6077 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 10.0918 -4.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2033 7.5814 -2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9931 8.1522 -4.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 6.5297 -4.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0725 6.0099 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4288 5.7338 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 3.4508 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1509 3.7726 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 4.1500 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 3.8282 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7668 1.8625 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2162 2.3326 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 1.4553 3.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9341 0.4350 5.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 -3.3058 3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 -2.2898 1.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8744 -4.0510 4.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1924 -5.0689 6.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2329 -1.3447 8.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9064 -0.3140 6.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 6.5936 -2.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 7.5841 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 6.1666 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 -0.0108 -0.0961 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC01546198 $$$$ ZINC01546203 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 -1.0734 -2.1803 8.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1080 -1.6519 9.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 -0.8484 8.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -0.5715 7.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 -1.0987 6.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4745 -1.9060 7.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 0.2190 6.3008 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 0.5661 5.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 1.4073 4.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8341 1.7614 3.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2294 1.2748 2.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 0.4240 2.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 0.0800 3.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 1.6505 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7227 2.3835 1.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 1.1254 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 1.6641 -1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 1.1310 -2.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 1.6696 -3.6893 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9846 1.4196 -3.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 1.0393 -4.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 1.4743 -6.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1002 2.2156 -6.0045 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7899 1.0003 -7.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3085 0.1492 -7.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 -0.2963 -8.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 0.1070 -10.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 0.9604 -9.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 1.4038 -8.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2553 -0.3715 -11.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4941 0.0250 -12.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 -0.4186 -13.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 -1.2652 -13.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6802 -1.6665 -12.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 -1.2242 -11.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 -1.8260 -15.4975 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 3.1668 -3.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 3.7438 -2.9077 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -2.8080 9.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4192 -1.8680 10.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -0.4357 8.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0141 -0.8812 5.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 -2.3199 7.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 1.7823 5.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 2.4148 3.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 0.0427 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2302 -0.5728 4.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 0.1261 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 1.4511 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 1.3384 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 2.7534 -1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8544 1.4567 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2251 0.0417 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6050 1.3351 -5.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 -0.0468 -4.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -0.1595 -6.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -0.9561 -9.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 1.2714 -10.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3847 2.0642 -8.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 0.6815 -12.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 -0.1089 -14.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5240 -2.3272 -12.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 -1.5380 -10.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3372 3.8594 -4.7532 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC01546203 $$$$ ZINC01546206 -OEChem-08230709463D 57 59 0 1 0 0 0 0 0999 V2000 2.4367 -0.5884 6.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2593 0.2203 6.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7794 0.5479 5.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3635 1.3328 4.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 1.6671 3.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 1.2167 2.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9482 0.4219 2.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 0.0980 3.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7146 2.2563 1.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 1.0992 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 1.6061 -3.7298 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8223 1.3032 -3.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 1.0115 -4.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9376 1.4114 -6.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9251 2.1037 -6.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 0.9624 -7.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 0.1679 -7.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0008 -0.2546 -8.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 0.1160 -10.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8798 0.9132 -9.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 1.3332 -8.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6740 -0.3373 -11.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0699 0.0266 -12.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3263 -0.3932 -13.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 -1.1840 -13.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1929 -1.5529 -12.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 -1.1337 -11.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9425 -1.7153 -15.4971 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 3.1096 -3.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 3.7138 -2.9233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 -0.7763 7.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2439 -1.5366 5.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 -0.0694 5.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 1.6792 5.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7398 2.2769 3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 0.0684 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3196 -0.5109 4.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 0.0859 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 1.4765 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 0.0093 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 1.3547 -5.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1170 -0.0753 -4.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -0.1154 -6.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 -0.8709 -9.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 1.1990 -10.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 1.9500 -8.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9522 0.6393 -12.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 -0.1086 -14.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0713 -2.1701 -12.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -1.4223 -10.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 3.7776 -4.7947 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC01546206 $$$$ ZINC01546209 -OEChem-08230709463D 65 67 0 1 0 0 0 0 0999 V2000 0.4213 4.0826 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 3.5932 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 4.1315 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 4.0952 -1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 2.0865 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3746 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2246 -0.6830 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4196 0.0435 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3842 1.4219 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 -2.1544 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 -2.7812 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 -2.8821 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -4.3915 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -5.1303 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 -6.6397 -0.0645 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7801 -6.9061 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 -7.3782 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 -8.8591 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 -9.2821 0.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6259 -9.7907 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9387 -9.3039 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9914 -10.1742 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 -11.5456 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4481 -12.0337 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3920 -11.1667 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8959 -12.4850 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6643 -13.8552 0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7293 -14.7257 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0260 -14.2400 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2614 -12.8798 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2037 -12.0011 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3614 -15.3403 0.9915 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7259 -7.0307 -1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4632 -6.1885 -2.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 3.7250 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 5.1724 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5990 3.6991 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 3.7828 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 5.2212 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 3.7738 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6223 3.7117 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 5.1849 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 3.7465 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 1.9005 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9249 -0.5582 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3677 -0.4737 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 1.9844 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 -2.6261 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 -2.6120 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7655 -4.6705 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 -4.6615 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 -4.8513 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 -4.8602 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2965 -7.1980 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 -7.0296 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 -8.2433 0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0041 -9.7989 0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2682 -13.0952 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -11.5448 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6532 -14.2346 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5512 -15.7875 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2746 -12.5061 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3883 -10.9404 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 -8.3146 -1.5733 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC01546209 $$$$ ZINC01547837 -OEChem-08230709463D 61 65 0 0 0 0 0 0 0999 V2000 -4.7502 -0.3518 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 -0.5035 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7349 0.2061 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 1.0770 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 1.2219 1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4058 0.5113 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1142 1.8425 0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 1.1878 0.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2704 1.9093 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 3.2892 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 3.9453 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1160 3.2237 0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2770 3.8631 0.9883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9791 4.4528 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1717 5.2142 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3934 4.5738 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4891 5.2582 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3721 6.6081 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1356 7.2537 1.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0417 6.5470 0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0094 8.5633 1.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5417 7.3482 1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4358 8.5215 2.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0795 5.4107 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 6.2685 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 7.6312 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 8.1452 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4746 7.2980 2.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 5.9339 2.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5337 1.2136 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5602 -0.0005 -0.2542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 1.9923 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6988 3.2410 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8532 3.9647 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0779 3.4517 -0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 2.2126 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0062 1.4804 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6738 -0.9090 0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1902 -1.1787 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 0.0869 -1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 1.8921 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0604 0.6256 2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 0.1212 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 3.8459 0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3156 5.1350 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 3.6698 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 3.5321 0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4382 4.7538 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 7.0402 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1856 9.1718 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 5.8679 -0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 8.2972 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0767 9.2119 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 7.7046 3.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 5.2734 2.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 3.6406 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8017 4.9323 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9791 4.0208 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1122 1.8178 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 0.5133 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7283 6.7237 2.0042 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 36 2 0 0 0 0 35 58 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC01547837 $$$$ ZINC01548766 -OEChem-08230709463D 58 61 0 0 0 0 0 0 0999 V2000 -6.0434 22.4208 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7532 21.8068 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1501 20.5630 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8377 19.9330 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1331 20.5445 1.3737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7314 21.7905 1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 18.5769 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 18.7470 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9930 17.3702 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 17.5403 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 16.1635 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9972 16.3651 0.0824 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6108 14.7135 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 14.4808 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4600 13.1860 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5751 12.1179 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 12.3490 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 13.6430 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 10.8430 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 9.7915 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 8.4598 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 8.4156 0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 7.2127 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5141 6.0077 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5117 5.1092 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 3.7119 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 3.0657 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 3.8119 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 5.1757 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 5.8422 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 7.1446 0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1809 1.5907 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2086 0.9430 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5143 23.3927 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9973 22.2990 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9234 20.0834 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 20.0503 2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 22.2700 2.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4928 18.0319 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4763 18.0199 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3479 19.2920 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 19.3040 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3052 16.8251 -0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 16.8132 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 18.0853 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 18.0973 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 15.6184 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1012 15.6064 0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 15.3123 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5247 13.0049 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 11.5167 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 13.8227 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 9.8705 -0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4656 9.8665 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3848 3.1392 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9017 3.3024 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8331 5.7394 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 31 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC01548766 $$$$ ZINC01548767 -OEChem-08230709463D 58 61 0 0 0 0 0 0 0999 V2000 6.4751 12.3947 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 11.6998 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3145 10.3223 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 9.6395 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2978 10.3339 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4072 11.7119 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1215 8.1377 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 7.7487 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 6.2239 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 5.8349 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 4.3101 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 3.8489 0.0111 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 2.0871 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3767 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -0.6817 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.0266 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 1.4073 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -2.0416 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -2.6741 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -4.1705 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 -4.6481 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5115 -5.0525 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -4.7271 -0.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 -5.6345 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 -5.4085 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0419 -6.4427 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6031 -7.7762 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2328 -8.0400 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3471 -6.9919 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5770 -6.8391 -0.0615 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5780 -8.8845 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1893 -10.0355 -0.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 13.4710 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4826 12.2333 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 9.7794 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2488 9.8001 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4434 12.2547 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 7.7286 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 7.7376 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 8.1577 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 8.1487 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 5.8149 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 5.8238 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 6.2439 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 6.2349 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 3.9011 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 3.9101 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9041 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 -0.5021 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 1.9586 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 -2.3945 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 -2.3789 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5442 -4.3958 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1021 -6.2370 -0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8732 -9.0583 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8990 -8.6195 -0.1380 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 31 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC01548767 $$$$ ZINC01549174 -OEChem-08230709463D 64 68 0 1 0 0 0 0 0999 V2000 0.0618 13.7879 8.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 13.7700 8.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 14.9560 8.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3107 14.9402 7.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9236 13.7380 7.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2485 12.5490 7.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9524 12.5614 7.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 11.3593 8.1075 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 10.1797 7.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 10.0848 6.8761 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 8.7717 6.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0471 8.0944 5.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9930 6.7216 5.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9813 6.0105 6.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 6.6676 7.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0551 8.0482 7.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2772 8.9580 7.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9360 4.5091 6.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 4.1273 5.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 4.9894 4.3565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 2.8277 4.7398 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2602 2.4741 3.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 3.2383 3.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4765 2.8869 1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 1.7755 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 1.0156 1.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 1.3586 2.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 1.3953 -0.0168 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5395 2.1627 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 1.2729 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 2.6223 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 3.5835 -0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5019 0.0749 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 -1.0810 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -2.2928 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7827 -2.3474 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -1.1908 0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 0.0204 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7729 13.8479 7.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 14.6530 9.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 12.8757 9.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 15.8965 8.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8409 15.8687 7.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 13.7291 6.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7275 11.6106 7.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 11.3557 8.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8373 8.6441 5.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7434 6.1963 5.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 6.1067 7.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9490 4.1229 6.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4834 4.0855 7.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2758 2.1374 5.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 4.1066 3.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 3.4810 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 0.1505 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 0.7623 3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 0.9121 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9853 0.5702 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -1.0377 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8231 -3.1965 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 -3.2938 0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 -1.2335 0.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 0.9241 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 2.7566 -2.4210 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC01549174 $$$$ ZINC01549195 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 9.0544 2.6377 -5.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8444 1.2307 -5.6616 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3894 1.0717 -6.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4729 1.4017 -4.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0334 2.7000 -4.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 3.0050 -3.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 2.0073 -2.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2373 0.7065 -3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0725 0.4055 -4.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 2.3049 -1.8099 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5901 1.2277 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 1.7518 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 2.2130 -0.4463 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 3.5648 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 4.5781 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6350 5.8967 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 6.1958 -1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0218 5.1822 -2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2611 3.8634 -1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 2.8511 -2.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5647 1.6829 -1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3471 1.3305 -0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 0.1436 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 -0.6974 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7644 -0.3493 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 0.8393 -2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7572 1.0208 -6.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1505 1.9699 -7.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1416 0.2642 -4.6519 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4192 0.2271 -4.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3805 1.0642 -4.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6771 1.0289 -4.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0201 0.1516 -3.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0652 -0.6877 -2.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7658 -0.6520 -3.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3296 2.8237 -4.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0635 2.7206 -4.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9197 3.3711 -5.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2172 0.0436 -6.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1880 1.7479 -6.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3470 3.4762 -5.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8499 4.0192 -3.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 -0.0710 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4165 -0.6080 -4.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 0.7973 -0.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0711 0.4633 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 2.5812 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 0.9524 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6005 4.3437 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 6.6928 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 7.2259 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7002 5.4215 -2.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9103 -0.1275 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 -1.6267 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 -1.0081 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 1.1065 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1142 1.7462 -5.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4248 1.6836 -4.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0354 0.1222 -2.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3354 -1.3716 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0204 -1.3081 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1334 -0.2206 -7.1873 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 62 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC01549195 $$$$ ZINC01549397 -OEChem-08230709463D 61 65 0 0 0 0 0 0 0999 V2000 -1.2141 7.4958 -4.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 7.1322 -3.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 5.7731 -2.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3377 4.5735 -3.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8687 3.5566 -2.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 4.1371 -1.3885 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 5.5242 -1.5643 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 6.4884 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0347 7.4688 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 8.4170 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 8.3984 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 7.4321 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 6.4708 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 5.4299 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3551 5.2698 0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2065 4.2960 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8133 3.4853 2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 3.6383 2.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 4.6091 2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1714 2.8355 3.7419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1119 1.8559 4.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 1.0657 5.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 1.3158 5.7115 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 2.0960 -2.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 1.5894 -3.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 0.2294 -3.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3054 -0.6316 -2.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 -0.1351 -2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 1.2236 -2.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 4.3686 -4.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3886 4.7946 -4.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0609 4.6070 -5.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4300 3.9863 -6.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 3.5563 -6.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 3.7443 -5.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3689 8.5188 -4.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2309 7.4126 -3.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 6.8150 -5.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 7.1144 -3.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3001 7.8741 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3026 7.4883 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 9.1764 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6189 9.1434 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9055 7.4214 2.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6668 5.9045 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1843 4.1698 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 2.7276 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 4.7289 2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0202 2.3527 4.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3528 1.1833 3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9591 2.2604 -3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1985 -0.1638 -3.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4165 -1.6956 -3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3820 -0.8120 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 1.6102 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8838 5.2747 -3.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0831 4.9408 -5.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9614 3.8372 -7.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 3.0723 -7.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 3.4085 -5.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2235 0.0841 5.9025 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC01549397 $$$$ ZINC01549535 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 -8.8718 -0.8777 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7236 0.5547 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4575 1.4316 -0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3011 2.8014 -0.4452 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8949 2.8569 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3434 3.4912 -1.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9708 2.8829 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6191 1.7993 -2.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3615 1.2399 -1.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 1.7663 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8082 2.8500 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0653 3.4091 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 1.2178 -0.9335 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 1.8115 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 1.7616 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1187 3.2433 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6148 3.9534 -1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 5.3297 -1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 6.0159 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 5.3040 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6089 3.9277 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 7.4923 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 8.3024 -0.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 9.6278 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7378 9.5627 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 8.2712 1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 1.0383 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3029 1.1424 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5018 0.4663 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8516 -0.3157 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 -0.4148 -1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 0.2579 -1.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1398 -1.0373 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0757 -1.0219 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1348 -1.8444 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8008 -2.3101 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5951 -1.8206 -1.0584 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6411 3.4897 -0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6129 2.8965 -0.8908 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0748 -1.5465 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6969 -0.9240 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9493 -1.1831 -0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8985 0.6010 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6461 0.8601 0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2929 4.5549 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7045 3.3589 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3284 1.3896 -2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0872 0.3937 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1027 3.2588 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3423 4.2556 0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 1.7513 1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 2.8566 -0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 3.4229 -1.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 5.8790 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 5.8335 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 3.3773 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 7.9899 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5354 10.5262 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4521 10.4088 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 1.7504 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1737 0.5435 1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 -1.0187 -1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 0.1814 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0174 -0.4844 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0444 -2.0577 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 -2.9676 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7551 4.7618 -0.0733 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 39 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 38 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC01549535 $$$$ ZINC01550500 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 4.1613 -4.6859 -3.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -4.9925 -2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -4.7608 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 -5.1797 0.1483 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8535 -5.6556 -0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8205 -5.5464 -1.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 -6.2169 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8763 -6.2676 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9115 -6.7966 2.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0556 -7.2705 1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1489 -7.2149 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1122 -6.6920 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1724 -7.8337 2.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5066 -9.1838 2.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5532 -9.7011 3.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2609 -8.8870 4.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9315 -7.5498 4.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8910 -7.0178 3.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5708 -5.7112 3.7389 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8124 -9.9819 1.7794 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 -4.1460 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 -2.6272 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -2.0442 -0.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.6913 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -0.0603 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 1.3139 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 2.0627 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 1.4316 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 0.0574 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 3.4156 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 4.1119 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 5.6088 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 3.5906 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 3.8855 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 3.1983 -2.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 -3.6777 -3.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 -5.4026 -4.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 -4.7555 -3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 -5.8961 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8402 -6.8400 3.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0349 -7.5820 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1847 -6.6488 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8158 -10.7445 3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0749 -9.2973 4.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4886 -6.9196 5.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 -4.5436 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -4.3857 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -2.2295 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 -2.3875 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 -0.6434 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 1.8057 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 2.0147 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 -0.4340 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 5.7810 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 6.1495 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 5.9623 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 2.5047 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 4.0246 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 3.8710 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 4.4472 -1.2135 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC01550500 $$$$ ZINC01550501 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 4.1614 -4.6859 -3.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6388 -4.9925 -2.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -4.7608 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7304 -5.1797 0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8532 -5.6560 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8202 -5.5471 -1.6768 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9663 -6.2170 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8766 -6.2670 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9128 -6.7941 2.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0560 -7.2692 1.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1488 -7.2149 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1118 -6.6927 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1735 -7.8319 2.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3152 -8.3124 2.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3541 -8.8306 2.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2598 -8.8834 4.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1271 -8.4128 4.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0841 -7.8876 4.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5948 -4.1460 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7260 -2.6272 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 -2.0442 -0.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3640 -0.6913 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -0.0603 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 1.3139 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 2.0627 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 1.4316 -0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5314 0.0574 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 3.4156 -0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 4.1119 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1461 5.6088 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1623 3.5906 1.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2576 3.8855 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 3.1983 -2.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4702 -3.6778 -3.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 -5.4027 -4.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 -4.7555 -3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9931 -5.8957 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 -6.8359 3.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0343 -7.5831 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1840 -6.6505 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3880 -8.2759 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2410 -9.1992 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0735 -9.2939 4.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0588 -8.4568 5.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2001 -7.5208 4.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0898 -4.5436 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 -4.3857 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 -2.2295 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3062 -2.3875 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7753 -0.6434 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8872 1.8057 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 2.0147 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 -0.4340 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 5.7810 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 6.1495 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 5.9623 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 2.5047 1.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 4.0246 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 3.8710 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4730 4.4472 -1.2135 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 16 17 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC01550501 $$$$ ZINC01550505 -OEChem-08230709463D 72 75 0 0 0 0 0 0 0999 V2000 4.8536 0.7656 -3.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 0.2150 -4.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9665 -0.7693 -3.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6185 -1.3200 -3.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0875 -2.2895 -2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3231 -3.6432 -2.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -4.5358 -1.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -4.0690 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 -2.7151 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3670 -1.8222 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1396 -0.4892 -1.2461 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6150 -0.0791 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7669 1.4433 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5627 1.8759 1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9000 2.0134 1.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2071 2.4129 2.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0570 2.5233 3.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 2.1979 2.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9326 2.9402 4.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6731 3.0082 5.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 3.4011 6.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 3.7219 7.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9579 3.6493 6.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 3.2612 5.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5744 4.1399 8.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7123 4.4663 9.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 4.8501 10.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 4.9214 11.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 4.6037 10.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 4.2136 9.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8738 1.7639 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -5.8688 -1.8250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6295 -6.7184 -0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 -8.1670 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 -6.2908 0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -6.6087 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -5.8779 -1.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7244 1.2785 -2.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5591 -0.0562 -3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2376 1.4669 -4.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6347 -0.2979 -5.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 1.0368 -4.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 -0.2564 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -1.5912 -2.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 -1.8329 -4.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 -0.4981 -3.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 -4.0068 -3.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 -4.7642 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6918 -2.3517 0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0963 -0.3871 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 -0.5428 -0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 1.9071 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 1.7513 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 2.7563 4.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 3.4570 6.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 3.8978 7.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0495 3.2047 4.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 4.4153 8.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4718 5.0989 11.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 5.2265 12.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 4.6615 10.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5673 3.9662 8.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 0.7230 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7396 2.4155 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3897 1.9728 -0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -8.2640 -1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6016 -8.8249 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5850 -8.4442 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 -5.2242 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -6.8498 1.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 -6.4938 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 -7.3228 0.3500 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 72 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC01550505 $$$$ ZINC01550844 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 5.1766 8.9127 11.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 9.7362 10.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5887 9.7828 9.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 10.5637 8.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0649 10.6134 7.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1243 9.8783 6.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9103 9.0907 7.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 9.0492 8.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 9.9291 5.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4699 9.1946 4.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7324 9.2461 3.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9466 10.0248 2.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8975 10.7601 2.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6227 10.7120 4.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2878 10.0862 0.5872 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6582 9.7443 0.4315 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7494 11.3116 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4137 8.8750 -0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 8.9219 -0.1138 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6132 9.5184 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3948 7.5014 0.0099 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7311 6.9049 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 6.8786 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 7.4659 2.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 6.8922 3.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 5.7365 3.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1014 5.1519 2.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 5.7232 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5859 7.5593 0.0272 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 5.8348 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 5.2379 0.0298 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 3.8931 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 3.1300 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 1.7602 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 1.7907 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 3.1624 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3567 4.4522 0.0035 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4546 9.5447 -1.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2439 9.9117 -2.2317 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1148 7.8813 10.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2053 9.2632 11.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8583 8.9655 12.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9798 11.1332 8.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 11.2210 6.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7291 8.5165 6.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 8.4420 9.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0839 8.5860 5.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5530 8.6775 2.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 11.3697 2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8008 11.2832 4.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 8.1345 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0025 8.3710 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8039 7.3487 4.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1530 5.2902 4.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 4.2490 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8846 5.2666 0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 3.6321 0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1431 1.2010 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 1.2725 -0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 9.6917 -1.6029 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 38 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 39 40 2 0 0 0 0 39 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC01550844 $$$$ ZINC01551991 -OEChem-08230709463D 62 65 0 1 0 0 0 0 0999 V2000 1.2004 3.1907 -0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 1.9768 0.1986 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 1.6110 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3345 0.7372 -1.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 -0.6375 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4468 -1.4450 -2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7850 -0.8831 -3.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 0.5004 -3.3807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 1.3096 -2.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2636 1.1102 -4.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3732 2.4942 -4.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 3.0557 -6.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 2.2478 -7.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8289 0.8736 -7.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4913 0.3011 -5.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3118 2.8670 -8.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0403 3.1633 -9.2356 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3722 3.7830 -8.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 3.8932 -10.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 3.3718 -11.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3861 1.9356 -9.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 1.9651 -9.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 3.1697 -9.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 3.1977 -9.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7282 2.0251 -9.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0547 0.8225 -9.9607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3230 0.7899 -9.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7989 1.1967 0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1692 0.1408 1.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6067 1.6213 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 2.9772 0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 3.3689 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2451 2.4183 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9180 1.0689 1.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6079 0.6687 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 2.8087 1.4399 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3609 4.0511 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7532 3.3288 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1372 3.0953 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 2.5140 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3587 1.0677 1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 -1.0816 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 -2.5174 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 -1.5148 -4.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 2.3827 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 3.1262 -3.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8065 4.1281 -6.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 0.2474 -7.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4040 -0.7720 -5.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8569 3.7950 -8.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9402 2.1757 -8.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 4.0853 -9.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5537 4.1357 -9.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8053 2.0485 -9.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 -0.0922 -10.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8486 -0.1498 -9.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 3.7168 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 4.4164 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6924 0.3333 1.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3545 -0.3799 1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7976 2.9912 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 5.1225 -10.4412 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 45 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 19 20 2 0 0 0 0 19 62 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC01551991 $$$$ ZINC01552702 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 -13.6094 2.9177 0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4306 2.6827 2.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5184 2.3510 3.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3561 2.1402 4.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1041 2.2564 4.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0116 2.5831 4.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1712 2.7950 2.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0672 3.1263 2.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7975 3.0756 2.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5002 2.6104 3.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1563 2.7183 3.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2999 2.3883 4.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9484 2.6274 4.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4352 3.1932 3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2717 3.5291 2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6328 3.2907 2.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6830 3.4974 1.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 3.4491 3.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2799 2.2384 2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9368 1.2637 2.6999 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9466 2.2387 2.8022 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3344 1.1585 2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 0.4658 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4064 -0.6003 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -0.9782 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 -0.2939 1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 0.7764 2.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 -2.1423 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -2.1981 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7087 -2.6873 -0.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9708 -3.2210 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3703 -3.6030 -2.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -3.4530 -3.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -2.9222 -3.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8467 -2.5374 -1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5408 -1.9372 -1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 -3.4557 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 -3.6933 2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 -2.8672 2.7389 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4818 1.9770 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6091 3.3097 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8667 3.6365 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4974 2.2594 2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2089 1.8847 4.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9808 2.0919 6.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0342 2.6733 4.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1951 3.3919 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6952 1.9477 5.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2847 2.3728 5.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8654 3.9733 1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5424 3.6474 4.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 4.3115 2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 2.9878 3.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 0.7607 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 -1.1392 -0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 -0.5941 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 1.3131 3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 -1.2055 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 -2.8966 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -3.3385 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3554 -4.0181 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8187 -3.7515 -4.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -2.8057 -3.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 -2.4576 -1.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5020 -0.8745 -1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -3.3977 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3096 -4.2777 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 -4.8225 2.5849 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 17 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 36 1 0 0 0 0 28 29 1 0 0 0 0 28 37 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC01552702 $$$$ ZINC01553040 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 -1.3383 2.1775 6.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 2.2407 4.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7539 2.2281 4.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 3.5071 4.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9008 3.4481 3.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.1107 3.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 1.0000 2.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1020 -0.1334 1.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 -0.2433 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0836 0.7751 0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3912 1.9033 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 2.0205 2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5645 0.6526 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 1.2383 -2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 1.1140 -3.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0035 1.6748 -4.6271 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 3.0785 -5.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 3.1775 -6.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 4.6214 -6.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0523 5.1686 -7.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 6.4944 -7.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0944 7.2703 -7.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 6.7215 -6.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 5.3972 -6.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0075 0.8994 -5.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 1.3333 -5.9125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1666 -0.4788 -4.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9991 -1.4152 -4.9697 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0394 -2.6313 -4.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 -3.7202 -4.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7955 -4.8999 -4.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8832 -5.0916 -3.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0415 -4.0584 -2.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 -2.8584 -3.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 -1.3011 -3.2615 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9386 1.3014 6.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 3.0774 6.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4253 2.1086 6.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 2.2901 3.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 3.0807 5.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0925 1.3044 5.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 -0.9293 2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8955 -1.1253 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9762 2.6953 0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 2.9038 2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7241 -0.3985 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5013 1.1979 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 0.6931 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 2.2895 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9392 1.6592 -3.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 0.0628 -3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 3.4810 -5.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 3.6498 -4.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 2.7750 -6.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 2.6061 -7.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 4.5612 -7.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7461 6.9230 -8.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 8.3051 -7.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9176 7.3276 -6.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7738 4.9685 -5.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 -3.6098 -5.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4519 -5.7111 -4.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 -6.0402 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3275 -4.1916 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 4.7008 4.5888 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 2 0 0 0 0 4 65 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 35 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC01553040 $$$$ ZINC01553041 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 7.3350 5.1841 -8.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8643 4.6811 -7.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0784 4.4254 -6.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0909 3.3998 -7.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9384 3.3359 -7.1846 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0242 5.6653 -6.7601 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 5.3875 -5.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 6.3451 -4.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 6.0601 -3.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5686 4.8216 -2.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2940 3.8674 -3.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7778 4.1456 -4.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 4.5133 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6353 3.9108 -1.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0953 3.5978 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7535 3.0208 -0.4518 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4225 3.8943 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 4.0863 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 4.9849 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9585 6.3531 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0679 7.1778 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3340 6.6334 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 5.2647 0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 4.4405 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5973 1.6545 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5112 0.9583 -0.6769 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -0.3888 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 -1.2518 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 -2.6079 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 -3.1808 -0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -2.3662 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7564 -1.0073 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 0.3820 -0.6020 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9660 6.0627 -8.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9046 4.4003 -9.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 5.4476 -9.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7422 4.1943 -5.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6497 3.5848 -6.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7082 5.3148 -6.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 7.3128 -5.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7717 6.8051 -3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4791 2.9025 -3.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3406 3.3984 -5.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 5.4316 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6979 3.8014 -1.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 2.9925 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9742 4.6227 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 4.5161 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7565 2.8858 0.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 4.8620 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 3.4398 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 3.1186 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1103 4.5409 1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 6.7781 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 8.2471 1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2010 7.2774 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4797 4.8393 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5030 3.3712 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6246 -0.8379 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3214 -3.2450 -1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 -4.2518 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9103 -2.7969 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6822 2.3294 -8.0955 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 63 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 33 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC01553041 $$$$ ZINC01553089 -OEChem-08230709463D 70 73 0 0 0 0 0 0 0999 V2000 2.6527 0.2269 6.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 1.4058 6.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 1.9029 7.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 2.9446 8.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2142 3.1015 7.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1879 2.1597 6.7097 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 4.1403 7.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 5.0685 8.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1377 6.0321 9.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2001 6.0867 8.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2944 5.1728 7.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3281 4.2006 6.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 1.3786 8.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0355 2.1408 8.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6574 1.6710 6.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3970 0.4985 6.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 0.0377 5.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0282 0.7429 4.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2883 1.9081 4.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6070 2.3767 5.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 0.2373 3.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 0.7858 3.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9047 0.4274 2.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4394 -0.4343 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2650 -0.7968 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5545 -0.3019 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0220 0.5530 1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1984 0.9228 2.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7071 1.8585 3.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 3.2706 3.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6663 3.4943 2.1095 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 3.2945 8.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3297 3.8805 8.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 3.7977 9.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 5.0436 10.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 4.8529 10.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 5.4556 11.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0918 6.1352 9.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0755 0.5788 5.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 -0.3135 5.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0363 -0.4373 6.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 5.0300 9.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 6.7485 9.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9592 6.8458 8.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1266 5.2203 6.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4030 3.4875 6.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 1.4848 9.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 0.3263 8.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4384 -0.0524 7.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -0.8742 5.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2462 2.4542 3.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0329 3.2892 5.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -0.8505 3.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2491 0.5408 2.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -0.8216 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9033 -1.4675 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1987 -0.5870 -0.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0307 0.9352 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2809 1.5780 4.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7940 1.7943 3.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 4.0753 11.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 5.7882 11.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 4.5594 9.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8767 5.5915 10.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5247 6.3909 11.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 4.6780 12.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 5.8417 8.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 7.0705 9.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 6.2711 8.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6537 4.2807 3.9234 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 70 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC01553089 $$$$ ZINC01553216 -OEChem-08230709463D 61 64 0 0 0 0 0 0 0999 V2000 7.0498 20.2181 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5466 19.7548 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5278 20.7623 1.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 18.4037 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 17.7809 2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 16.5430 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6940 15.9210 0.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 16.5507 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8293 17.7907 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 14.5898 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 13.9578 1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9113 12.7228 1.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 12.1057 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 12.7281 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9849 13.9682 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 12.1231 -1.7715 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 10.7543 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 9.7151 0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 8.4196 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7008 8.1130 0.1863 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8756 7.4139 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 6.0304 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 5.3170 0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 5.8753 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6544 7.5653 0.2993 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5243 5.4444 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4661 4.0869 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 3.3914 1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 2.0112 1.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 1.3195 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0889 2.0100 -1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1522 3.3949 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 1.3291 -2.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 -0.0965 -2.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7079 19.6573 2.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9772 18.5992 2.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 20.2887 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5224 21.1954 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7755 19.5004 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1693 20.4323 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0004 21.7396 1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 20.8329 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 18.2640 3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 16.0573 3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 16.0710 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 18.2814 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 14.4361 2.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 12.2351 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 14.4540 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 10.7231 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 10.5812 1.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1669 9.9594 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0034 5.4001 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9754 3.9296 2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8703 1.4719 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 0.2405 0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 3.9339 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 -0.3928 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4756 -0.5145 -3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7130 -0.4696 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4429 20.7459 2.5490 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC01553216 $$$$ ZINC01553220 -OEChem-08230709463D 61 64 0 1 0 0 0 0 0999 V2000 -15.6350 8.9958 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4759 9.6691 2.2156 C 0 0 2 0 0 0 0 0 0 0 0 0 -14.0905 8.9942 2.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9713 10.9574 2.8759 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8629 11.5563 3.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7872 11.0089 3.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4361 9.9797 1.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4443 9.0625 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3385 9.3566 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3267 8.4312 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4196 7.1933 0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5320 6.8992 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5389 7.8340 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6237 5.7030 2.2536 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.3361 6.1930 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8710 5.8630 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8630 4.9313 -0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3147 4.3249 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7762 4.6444 1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7796 5.5792 1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2145 3.3079 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 3.9846 0.2515 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7802 3.2698 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 2.0633 -0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 3.9511 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3955 5.3395 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 5.9303 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 5.1409 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 3.8337 0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 3.2193 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3329 1.8752 -0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 1.1902 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2479 0.5397 -1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4385 -0.1606 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.2143 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 0.4343 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6305 1.1362 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 0.3660 2.3934 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -0.8992 -0.2045 F 0 0 0 0 0 0 0 0 0 0 0 0 -15.2822 8.0780 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4282 8.7589 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0205 9.6707 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2742 11.6670 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8228 10.7324 3.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2685 10.3140 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4651 8.6634 -0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4003 7.6081 2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2985 6.3359 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5019 4.6749 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3475 4.1647 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1364 5.8309 2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3336 2.7933 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2663 2.5835 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 4.9471 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2906 5.9346 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0497 6.9990 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 5.6030 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 0.5808 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7549 -0.6669 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 1.6418 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0707 12.6978 4.3777 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 61 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 47 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 39 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC01553220 $$$$ ZINC01553970 -OEChem-08230709463D 75 79 0 1 0 0 0 0 0999 V2000 3.7903 8.3313 -9.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 6.9021 -8.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 6.0208 -9.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 4.6535 -8.7596 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1367 4.6047 -7.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1033 3.9625 -8.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 4.5768 -6.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7957 5.6578 -6.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 6.2227 -5.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 5.7044 -4.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7091 4.6233 -4.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 4.0587 -5.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4379 6.2583 -3.4146 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 5.6729 -2.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 6.4136 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 5.7327 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2507 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 3.5696 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 2.1924 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4788 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2352 2.1595 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2541 3.5367 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -0.6871 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -2.0671 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7724 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 -2.0998 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -0.7200 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 6.4612 1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0222 6.3664 2.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 7.0473 3.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 7.8234 3.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 7.9138 2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 7.2372 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1707 8.5524 4.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3181 9.3330 4.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8202 10.0052 5.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1814 9.9135 6.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 9.1445 6.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 8.4640 5.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8951 3.9598 -9.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 4.5472 -11.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9611 8.6378 -8.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 9.0036 -9.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 8.3708 -10.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5159 6.8626 -7.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0346 6.5956 -9.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2978 2.9002 -8.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 4.0883 -9.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4428 6.0612 -7.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 7.0669 -5.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0675 4.2209 -3.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 3.2142 -5.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0335 5.7363 -2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6422 4.6271 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3805 7.4935 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0896 4.1221 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 1.6651 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 1.6068 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 4.0638 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1465 -0.1375 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 -2.5974 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -3.8523 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 -2.6555 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 -0.1959 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 5.7621 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 6.9769 4.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 8.5145 2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2661 7.3072 0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 9.4086 3.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7115 10.6071 5.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 10.4446 7.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 9.0767 7.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 7.8644 5.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 2.6893 -9.9227 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 41 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 2 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 38 39 2 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 42 2 0 0 0 0 41 75 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC01553970 $$$$ ZINC01554077 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 3.3875 -5.5958 -2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 -4.1676 -2.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6693 -3.6987 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1206 -2.2705 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 -1.8016 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4106 -0.3949 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -0.7172 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 -0.0433 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 1.3449 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2390 2.0680 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.4037 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 1.8341 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 0.7498 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 0.8213 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3618 -0.0080 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 0.0350 0.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3953 0.9259 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7978 0.9913 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4273 1.8657 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6935 2.6984 -1.7278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 2.6601 -1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 1.7715 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2516 1.7084 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7847 1.9269 -0.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3860 2.8605 -1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8857 2.7875 -1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6439 3.5006 -0.8370 N 0 5 0 0 0 0 0 0 0 0 0 0 13.8679 3.1429 -1.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9024 2.2382 -1.9436 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7005 2.0019 -2.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 3.2359 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 3.7095 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 4.2799 2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 4.7100 3.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 4.5793 4.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2429 4.0137 3.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 3.5788 2.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -5.9299 -3.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 -5.6182 -2.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6919 -6.2567 -2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8730 -4.1452 -3.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -3.5067 -3.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 -3.7211 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9737 -4.3596 -0.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 -2.2481 -1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 -1.6096 -1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9169 -1.8240 0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2554 -2.4625 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1900 -1.7971 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -0.5948 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 1.8633 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 3.1476 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 -0.6912 1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2785 -0.6113 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3761 0.3537 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2133 3.3814 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 3.3087 -2.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6739 2.3463 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0968 2.6177 -2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0490 3.8681 -1.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6696 3.3273 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9666 3.8447 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 4.3861 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 5.1523 3.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2857 4.9194 5.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1951 3.9119 3.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 3.1372 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 11 2 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 31 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M CHG 1 28 -1 M END > ZINC01554077 $$$$ ZINC01554219 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 -2.9658 -8.3380 1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 -7.5916 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7527 -7.3349 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0682 -6.5996 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0904 -5.2159 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3019 -4.5297 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4841 -5.2136 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4801 -6.6090 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2622 -7.3079 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5558 -8.6243 -0.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9587 -8.7953 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5429 -7.6268 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0039 -7.3735 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5219 -6.2886 0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8821 -6.0550 0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7319 -6.9012 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2239 -7.9824 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8650 -8.2228 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 -4.5226 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0144 -3.0966 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6078 -2.4947 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7063 -0.9679 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 -0.3660 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 1.0600 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 1.7538 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1556 3.1660 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 3.8437 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 3.1407 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 5.3506 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 5.8606 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 5.0805 -2.3090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6442 -8.5210 2.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 -9.2893 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 -7.7356 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1820 -6.6403 1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 -8.1940 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8720 -8.2862 -0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 -6.7324 -0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3068 -3.4497 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4205 -4.6754 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8598 -5.6299 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2842 -5.2121 1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7960 -6.7167 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8921 -8.6400 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4695 -9.0671 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5464 -2.7720 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 -2.7622 -0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0758 -2.8192 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 -2.8290 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2383 -0.6433 0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2467 -0.6335 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7677 -0.6905 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 -0.7003 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 1.2560 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 3.7173 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 3.6707 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9540 5.7016 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 5.7207 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 7.1815 -1.6244 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC01554219 $$$$ ZINC01554314 -OEChem-08230709463D 75 80 0 1 0 0 0 0 0999 V2000 3.8155 -0.2394 -2.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 1.0046 -2.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1382 2.0458 -2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 1.8421 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 0.5826 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -0.4482 -1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0751 2.9529 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 4.0668 -0.1979 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3068 2.7107 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9632 2.6190 2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 2.3877 3.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8609 2.2492 3.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1975 2.3418 2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 2.5752 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 2.6683 0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 2.6459 -0.0245 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6134 3.1548 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7091 3.3581 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 4.8162 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 5.7271 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 7.0633 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 7.4927 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 6.5776 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 5.2416 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3082 8.8075 -1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2538 9.6927 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7021 11.1196 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 11.5821 -1.8376 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 12.9698 -1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 13.6876 -0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 15.0785 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 15.7593 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 15.0452 -3.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6680 13.6487 -3.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8818 12.9271 -4.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3137 11.8139 -4.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 11.0736 -3.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4729 10.9674 -2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 10.2324 -1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 9.6119 -2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 9.7257 -3.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 10.4555 -4.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7002 1.2175 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9014 0.3113 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 -1.0512 -3.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 1.1607 -3.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5752 3.0161 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 0.4172 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5833 -1.4217 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 2.7260 2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7483 2.3134 4.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 2.0673 4.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 2.2330 2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7493 2.7482 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2452 2.9046 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 3.2645 -1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 5.3929 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 7.7738 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 6.9094 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5568 4.5288 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 9.6573 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4311 9.3867 0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 11.7774 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 11.1352 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2630 13.1612 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1453 15.6289 0.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 16.8377 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 15.5722 -4.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5698 13.3611 -5.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5642 11.3938 -5.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 10.1458 -0.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 9.0439 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4913 9.2492 -4.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 10.5449 -5.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0156 0.9520 -0.0684 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 2 3 2 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 38 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 41 2 0 0 0 0 40 72 1 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 43 44 2 0 0 0 0 43 75 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC01554314 $$$$ ZINC01554316 -OEChem-08230709463D 77 82 0 1 0 0 0 0 0999 V2000 5.6917 7.5425 -9.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7774 6.3203 -8.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6393 5.5739 -8.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 6.0540 -8.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 7.2856 -9.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4655 8.0242 -9.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 5.2595 -8.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 4.1432 -8.1798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 5.8199 -8.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1662 5.3622 -10.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 5.8937 -10.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 6.8789 -9.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 7.3382 -8.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2798 6.8143 -8.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 7.2751 -7.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 8.2305 -6.1625 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7662 8.0149 -6.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9113 8.1098 -4.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 6.7497 -4.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4656 5.6948 -4.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1813 4.4471 -3.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 4.2530 -3.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 5.3118 -2.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 6.5590 -3.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 3.0265 -2.6386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4647 2.9002 -1.8856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 1.4590 -1.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 1.1541 -0.4496 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6855 0.6241 -0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 -0.6835 -1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0860 -1.1310 -1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1739 -0.2788 -1.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 1.0371 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 1.4716 -0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 2.8909 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 3.0033 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 2.1913 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6869 1.3833 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7311 0.7324 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8911 0.8543 2.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 1.6345 3.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 2.2920 3.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5073 9.6302 -6.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 9.8111 -7.6992 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5860 8.1228 -9.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7376 5.9502 -8.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 4.6202 -7.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 7.6608 -9.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 8.9787 -10.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 4.5951 -10.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 5.5417 -11.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5927 7.2896 -9.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 8.1054 -7.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 6.9644 -6.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4914 8.8796 -4.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9919 8.2377 -4.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 5.8463 -4.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 3.6234 -4.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7491 5.1622 -2.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 7.3848 -3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3153 3.1558 -2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 3.5749 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5540 0.7775 -2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 1.3406 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 -1.3422 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 -2.1501 -2.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1528 -0.6401 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 1.7072 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 3.5314 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5520 3.2232 -0.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2684 2.6613 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 4.0503 1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 0.1270 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7013 0.3472 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 1.7276 4.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 2.8999 3.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 10.6759 -6.0131 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 2 3 2 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 38 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 40 41 2 0 0 0 0 40 74 1 0 0 0 0 41 42 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 43 44 2 0 0 0 0 43 77 1 0 0 0 0 M CHG 1 77 -1 M END > ZINC01554316 $$$$ ZINC01554366 -OEChem-08230709463D 66 69 0 1 0 0 0 0 0999 V2000 4.7247 4.2881 7.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3273 4.8556 6.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 3.9046 7.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9967 4.3385 7.1462 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9538 5.0108 6.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 3.1243 6.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 2.4713 5.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 1.4755 5.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.8754 4.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 1.2726 3.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2881 2.2759 3.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 2.8692 4.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 0.6837 2.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9603 1.1429 0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4958 0.3691 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 0.7732 -1.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 1.8554 -2.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1597 1.8999 -3.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 0.8090 -3.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3184 0.1233 -2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9490 -1.1024 -1.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8057 -1.4312 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3991 -2.5723 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1301 -3.3996 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 -3.0789 -1.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 -1.9367 -2.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7096 -4.5259 -0.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 -4.7741 1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 -5.4979 1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3932 -5.7447 3.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3574 -5.2801 3.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 -4.5630 3.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 -4.3089 2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 2.8361 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 5.0625 8.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 5.1154 9.3597 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8429 4.0812 8.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8519 3.3653 6.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4750 5.0135 6.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 5.0625 5.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 5.7785 7.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 3.4454 6.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 2.4104 7.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 1.1670 6.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5857 0.0974 4.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 2.5899 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 3.6472 4.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 2.2065 0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 0.9810 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 -0.6999 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 0.5860 -0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 2.6405 -4.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5397 0.5576 -3.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2342 -0.7902 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 -2.8252 1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -3.7249 -2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7935 -1.6880 -3.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 -5.8649 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 -6.3045 3.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2655 -5.4779 5.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1910 -4.2009 4.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4051 -3.7491 1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0663 2.4936 -2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 3.8151 -2.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 2.9087 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 5.6488 8.3827 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 35 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC01554366 $$$$ ZINC01592924 -OEChem-08230709463D 72 77 0 1 0 0 0 0 0999 V2000 4.0221 8.3234 2.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8726 8.6994 1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0434 7.6768 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1162 6.3012 0.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1946 5.6000 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 6.2744 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 7.6546 -0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0975 8.3588 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 9.7339 0.0966 N 0 0 2 0 0 0 0 0 0 0 0 0 3.0369 9.9881 1.3078 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9409 11.1665 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3448 11.8914 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 11.4994 3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4786 11.9819 4.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 11.5896 5.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 10.7218 5.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 10.2384 4.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 10.6228 3.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 10.1650 2.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 12.0992 7.1010 N 0 3 0 0 0 0 0 0 0 0 0 0 5.5974 12.8625 7.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2373 11.7552 8.1935 O 0 5 0 0 0 0 0 0 0 0 0 0 0.9166 10.3831 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 4.2321 -0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 3.5565 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 2.0856 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 1.3582 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 -0.0185 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1989 -0.6851 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3848 0.0330 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 1.4099 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -2.0427 -0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -2.6540 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3529 -1.9944 -2.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -4.1233 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -4.8845 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 -6.2558 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -6.8843 -1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 -6.1315 -2.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 -4.7594 -2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 -8.2365 -1.2251 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 -8.9486 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 8.8591 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 7.3644 3.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 9.0896 3.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 8.2482 3.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8487 5.7854 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 5.7032 -1.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 8.1695 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 11.4265 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 12.7396 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3173 12.6585 4.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 10.4204 6.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 9.5619 4.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 11.4591 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 10.1799 -0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 9.9920 1.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 4.0764 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9936 1.8754 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -0.5809 0.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 -0.4896 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2840 1.9671 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 -4.3973 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2180 -6.8443 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4562 -6.6237 -3.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -4.1753 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7613 -8.7449 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -8.6261 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5594 -10.0180 -0.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 9.1592 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 9.6215 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7781 7.9105 0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 19 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 41 42 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC01592924 $$$$ ZINC01622296 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 -1.0349 -2.4040 4.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1339 -2.5664 3.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3441 -2.0107 2.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7631 -2.4282 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0979 -2.1865 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -2.7385 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0544 -3.5384 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 -3.7832 1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -3.2351 2.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0199 -3.3015 3.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -4.0485 4.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 -1.1298 1.7766 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5940 -0.3115 2.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 -0.5605 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0780 0.3720 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 0.6431 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6397 1.4991 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0962 2.0865 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 1.8199 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3778 0.9603 -0.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 0.6886 -1.9751 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1303 -0.4847 -2.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.5059 -2.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 2.5299 -1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 1.1576 -3.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 2.0201 -4.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6360 1.6721 -5.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4439 0.6055 -5.9163 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7728 -1.9408 1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0616 -2.9724 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 -3.4610 1.2608 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7322 -4.2062 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 -2.7374 2.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9239 -1.7571 2.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2225 -0.8628 3.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4222 -0.9510 4.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3486 -1.9198 3.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 -2.8092 2.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -3.1938 4.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 -2.4676 5.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 -1.4332 4.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 -1.5653 -0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -2.5513 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9473 -3.9680 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 -4.4079 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 -5.0629 4.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6493 -4.0849 4.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -3.5535 5.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 -0.0137 0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 -1.3764 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 0.1896 2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1320 1.7096 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9443 2.7546 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8256 2.2792 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 -1.3156 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0611 -0.2500 -3.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1557 -0.7615 -2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 0.2092 -4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0545 2.9685 -3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4085 -3.3596 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 -0.1065 3.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6510 -0.2615 5.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2921 -1.9774 4.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8037 -3.5598 2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 2.5375 -5.8743 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 65 1 0 0 0 0 29 34 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC01622296 $$$$ ZINC01626535 -OEChem-08230709463D 66 71 0 1 0 0 0 0 0999 V2000 5.6275 15.4196 -1.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5201 13.9068 -1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 13.5108 -1.7704 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 12.1878 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9076 11.2807 -1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6640 9.9525 -1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 9.4423 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 10.3860 -1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 11.7260 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 9.3678 -1.5368 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 7.8073 -1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 8.1607 -1.1452 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 6.5457 -1.1082 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 5.4787 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1134 5.6240 -0.7724 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 4.1212 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1234 3.9592 -0.9559 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 3.0304 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 1.7720 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 0.5904 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -0.1494 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 -1.2555 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 -1.6422 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -0.9252 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 0.1923 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 0.9609 -2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 1.2361 -3.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9570 -4.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 2.3971 -4.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 2.1224 -4.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 1.4074 -3.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 1.6263 -0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 3.2308 -0.1374 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0315 3.8149 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 3.9315 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 5.1565 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 5.5299 2.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 4.6745 3.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 3.4434 3.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 3.0599 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 1.8403 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 0.8805 1.5916 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 1.9437 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 15.7216 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2343 15.6843 -2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0521 15.9307 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9133 13.6421 -0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0955 13.3957 -2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9245 11.6404 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4879 9.2780 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 12.4143 -1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 6.4296 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 0.1456 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -1.8250 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -2.5111 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -1.2342 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 0.8891 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 2.1745 -4.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 2.9577 -5.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 2.4686 -4.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 1.1941 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 2.9951 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 5.8267 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 6.4920 3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 4.9720 4.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 2.7787 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 50 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 62 1 0 0 0 0 18 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 32 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 33 34 1 0 0 0 0 33 43 1 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 M END > ZINC01626535 $$$$ ZINC01626535 -OEChem-08230709463D 66 71 0 1 0 0 0 0 0999 V2000 -10.5851 3.1079 -2.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1381 2.8038 -2.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3419 3.9786 -2.7562 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0213 3.8785 -2.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4941 2.6743 -1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 2.5472 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 3.6416 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8536 4.8518 -2.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1835 4.9756 -2.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4515 5.9427 -2.2766 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 4.7623 -1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9673 3.6783 -1.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8930 4.9464 -1.4551 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 3.9231 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6513 2.8396 -0.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 4.1212 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8030 5.2310 -0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 3.0304 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5607 1.7720 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 0.5904 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -0.1494 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 -1.2555 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 -1.6422 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -0.9252 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 0.1923 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 0.9609 -2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 1.2361 -3.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9570 -4.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 2.3971 -4.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 2.1224 -4.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 1.4074 -3.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 1.6263 -0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 3.2308 -0.1374 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0315 3.8149 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 3.9315 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 5.1565 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 5.5299 2.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 4.6745 3.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 3.4434 3.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 3.0599 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 1.8403 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 0.8805 1.5916 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 1.9437 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1924 2.2119 -2.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9743 3.9045 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6195 3.4239 -4.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7490 2.0073 -3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1038 2.4879 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1465 1.8202 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8036 1.5970 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5739 5.9186 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 5.8120 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 0.1456 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -1.8250 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -2.5111 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -1.2342 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 0.8891 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 2.1745 -4.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 2.9577 -5.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2330 2.4686 -4.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 1.1941 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 5.1834 -0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 5.8267 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 6.4920 3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 4.9720 4.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 2.7787 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 50 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 18 2 0 0 0 0 16 17 1 0 0 0 0 17 62 1 0 0 0 0 18 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 32 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 33 34 1 0 0 0 0 33 43 1 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 M END > ZINC01626535 $$$$ ZINC01626535 -OEChem-08230709463D 66 71 0 1 0 0 0 0 0999 V2000 5.8118 15.1564 -3.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6821 13.6658 -2.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 13.3128 -2.7119 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 12.0142 -2.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 11.0902 -2.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7648 9.7856 -1.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 9.3184 -1.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 10.2784 -2.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 11.5944 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 9.3130 -1.8683 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 7.7503 -1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 8.0643 -1.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1564 6.5202 -1.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 5.4449 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1441 5.5551 -1.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3126 4.1212 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1049 3.9869 -0.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 3.0304 -0.3926 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5607 1.7720 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 0.5904 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 -0.1494 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 -1.2555 1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 -1.6422 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -0.9252 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 0.1923 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 0.9609 -2.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 1.2361 -3.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9234 1.9570 -4.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 2.3971 -4.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 2.1224 -4.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 1.4074 -3.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 1.6263 -0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5885 3.2308 -0.1374 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0315 3.8149 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7941 3.9315 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 5.1565 1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 5.5299 2.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4973 4.6745 3.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 3.4434 3.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5430 3.0599 1.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8086 1.8403 1.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4371 0.8805 1.5916 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 1.9437 -0.0274 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8666 15.4256 -3.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3326 15.3659 -4.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3287 15.7395 -2.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1613 13.4563 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1652 13.0827 -3.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 11.4171 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5831 9.0969 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 12.2964 -2.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1905 6.4321 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8711 0.1456 1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -1.8250 2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 -2.5111 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 -1.2342 -1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0360 0.8891 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9771 2.1745 -4.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0709 2.9578 -5.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2331 2.4687 -4.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3119 1.1941 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 3.1512 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8264 5.8267 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4493 6.4920 3.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 4.9720 4.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4715 2.7787 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 50 1 0 0 0 0 7 12 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 18 1 0 0 0 0 16 17 2 0 0 0 0 18 62 1 0 0 0 0 18 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 32 2 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 33 34 1 0 0 0 0 33 43 1 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 M END > ZINC01626535 $$$$ ZINC01646647 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.9366 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 4.2009 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1065 5.4365 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4921 5.6802 -3.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 6.9878 -3.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6022 8.0463 -2.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 9.3370 -3.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2404 9.5777 -4.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3762 8.5271 -5.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 7.2333 -4.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5565 11.2270 -4.9308 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8883 11.9735 -3.7681 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4276 11.1319 -6.0494 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 11.8808 -5.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7010 11.7368 -6.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5069 12.2438 -7.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 12.9079 -6.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 13.0554 -5.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1793 12.5417 -4.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 13.4268 -6.9522 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 13.2784 -8.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0408 13.7686 -8.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 13.6077 -10.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7592 12.9471 -10.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8513 11.5696 -10.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0902 10.9634 -10.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2365 11.7353 -10.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 13.1131 -10.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9055 13.7190 -10.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.9201 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.8845 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 3.3553 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 3.3794 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 6.2580 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 4.9424 -3.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 7.8595 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 10.1599 -2.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6764 8.7185 -6.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 6.4132 -5.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 11.2240 -7.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2450 12.1274 -8.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 13.5708 -4.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4449 12.6560 -3.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 13.8906 -6.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 12.7620 -8.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 14.2850 -8.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 14.5875 -10.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 12.9893 -10.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9555 10.9667 -10.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1624 9.8870 -10.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2042 11.2620 -10.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0396 13.7162 -10.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8333 14.7955 -10.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > ZINC01646647 $$$$ ZINC01646876 -OEChem-08230709463D 64 67 0 0 0 0 0 0 0999 V2000 3.6362 6.9062 2.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 6.0850 2.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5069 6.5728 2.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 4.8085 3.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 4.0830 2.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 2.7190 2.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 1.9998 2.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 2.6436 2.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 4.0145 2.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0781 4.7261 2.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4188 1.8804 2.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 2.4823 2.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7254 1.7728 2.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 0.8672 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9713 0.1503 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0597 0.3347 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9774 1.2406 2.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8193 1.9559 2.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5431 -0.5800 1.4627 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1319 -1.7355 -0.1799 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3254 -3.1530 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1140 -3.2506 1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4892 -4.3596 2.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0566 -5.3833 1.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2650 -5.2801 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8954 -4.1714 -0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 -6.4834 2.0543 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 -6.3402 2.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8279 -7.5237 3.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1889 -8.8045 3.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5526 -9.9092 3.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5600 -9.7541 4.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2019 -8.4828 4.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8290 -7.3724 4.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 -10.8772 5.0908 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5363 -10.8885 6.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -9.9642 7.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 -12.0497 6.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 6.3036 3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1114 7.2285 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 7.7805 3.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 4.3939 3.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1757 2.2237 2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1107 0.9410 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 4.5145 2.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 5.7851 3.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 0.8215 2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 0.7269 0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0377 -0.5530 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8227 1.3817 3.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7557 2.6576 3.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4441 -2.4574 2.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3295 -4.4368 3.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9322 -6.0695 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0570 -4.0914 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2238 -5.3526 3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 -8.9261 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 -10.8979 3.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 -8.3670 5.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5506 -6.3859 4.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 -11.6496 4.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 -12.7768 6.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2190 -11.6915 7.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -12.5206 7.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC01646876 $$$$ ZINC01647905 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 -6.0317 9.3001 -4.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5299 9.8943 -3.2704 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7338 10.6103 -3.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6399 10.5767 -2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4965 11.1034 -2.0571 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0146 8.8217 -2.4159 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6948 8.3815 -2.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8749 8.9572 -3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 8.5258 -3.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 7.5097 -2.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9034 6.9305 -1.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 7.3648 -1.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1992 7.0816 -3.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1921 7.8576 -2.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 8.9955 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8914 9.7797 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2137 9.4380 -1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5273 8.3076 -2.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5198 7.5167 -2.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 10.2989 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 10.6901 -2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7102 11.5620 -0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0609 9.5303 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6160 8.2799 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 7.5712 1.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 8.1196 2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8716 9.3769 1.7194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1859 10.0793 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1032 7.4265 3.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9141 7.7820 4.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9815 8.7567 4.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7855 9.1149 6.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5299 8.5065 7.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4670 7.5346 6.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6581 7.1738 5.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 8.8730 8.3419 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 9.8983 8.6843 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3220 10.6549 7.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9665 9.2521 8.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7162 10.5285 9.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 11.0149 10.9487 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4152 10.0981 -5.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 8.7947 -5.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8278 8.5840 -4.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5883 8.4166 -1.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2557 9.7449 -4.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 8.9765 -4.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 6.1401 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8444 6.9135 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1525 9.2655 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 10.6628 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 8.0429 -2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 6.6337 -3.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 11.2460 -2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0767 11.3128 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7110 9.7902 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 11.2833 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5067 12.1846 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 12.1179 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 7.8552 0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9551 6.5928 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7506 9.8059 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5290 11.0579 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4055 9.2327 3.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0564 9.8708 6.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 7.0608 7.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3867 6.4177 5.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8563 8.4481 9.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6932 8.7855 7.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9917 8.4956 9.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2308 10.0150 9.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 4 5 3 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 41 3 0 0 0 0 M END > ZINC01647905 $$$$ ZINC01739868 -OEChem-08230709463D 71 75 0 0 0 0 0 0 0999 V2000 1.9179 1.2814 3.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8278 0.4278 4.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -0.8197 3.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -1.2104 2.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -2.4909 2.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 -3.3760 2.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0828 -2.9788 3.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 -1.7019 4.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5515 -1.3155 5.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9095 -1.5674 6.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 -3.8391 4.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0876 -5.1341 3.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -2.9111 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 -4.1441 0.5062 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -4.1455 -0.5945 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -2.9139 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -2.0831 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 -0.6829 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 -0.0427 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 1.3371 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0291 2.0807 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 1.4459 -0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3011 0.0664 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2146 -2.4235 -2.3907 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 -4.0460 -3.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -3.8702 -4.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 -2.7572 -4.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 -4.9495 -5.1087 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -4.7860 -6.2964 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 -5.8256 -6.9865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5573 -5.6536 -8.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 -4.3716 -8.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 -4.2124 -9.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9920 -5.3301 -10.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6554 -6.6104 -10.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9433 -6.7727 -8.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7595 -5.1572 -11.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1407 -6.2714 -12.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8591 -6.1046 -13.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1918 -4.8342 -14.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8117 -3.7245 -13.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0976 -3.8794 -12.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 1.4307 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 0.8208 3.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 2.2436 4.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6626 -0.5253 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5543 -4.3687 2.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 -1.2115 7.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9536 -1.0444 6.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 -2.6384 6.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 -5.6404 3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4624 -5.0313 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 -5.7185 4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 -0.6229 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 1.8358 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 3.1595 0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1372 2.0293 -0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2467 -0.4289 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -4.5557 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -4.6405 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4776 -5.8394 -4.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5340 -6.8164 -6.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 -3.5063 -8.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 -3.2220 -10.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9534 -7.4747 -10.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 -7.7640 -8.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8777 -7.2635 -12.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1586 -6.9672 -14.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7503 -4.7082 -15.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0739 -2.7351 -13.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8010 -3.0124 -11.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 41 2 0 0 0 0 40 69 1 0 0 0 0 41 42 1 0 0 0 0 41 70 1 0 0 0 0 42 71 1 0 0 0 0 M END > ZINC01739868 $$$$ ZINC01748192 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 -2.6279 4.7139 5.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 4.0551 4.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 4.1217 3.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 4.8047 3.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1088 4.8715 2.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 4.2455 1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 3.5709 1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 3.5007 2.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5282 2.8300 2.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 2.2171 0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1000 1.5246 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 2.2096 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 1.5734 0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 0.2507 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3961 -0.4344 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 0.2030 1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0894 -0.5490 1.0679 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.3827 5.5964 2.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2138 5.6596 1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4427 6.3588 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7491 6.9019 2.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2727 6.4220 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.4838 7.0109 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5945 6.2337 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8252 6.8241 1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9602 8.2138 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8387 8.9964 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6080 8.3950 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5170 9.1512 0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7167 10.5615 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2686 8.8456 1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4076 8.2124 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4710 6.9910 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5216 6.3556 -0.5499 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.9021 6.6762 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5170 5.6435 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8985 5.5782 -1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.6739 6.5353 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0774 7.5699 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.6907 7.6498 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7996 8.6282 0.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1530 9.5979 1.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8681 4.5835 6.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7648 5.7768 5.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 4.2841 5.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 5.2857 4.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 4.2953 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 3.0920 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 2.9802 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 1.4874 0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 3.2422 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3798 2.1087 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 -1.4668 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 -0.3316 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6548 6.0785 3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9417 5.1775 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4916 5.1634 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6865 6.2174 1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9367 10.0672 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7689 11.0447 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4361 10.7636 -0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0975 10.9521 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3394 9.8084 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9166 4.8921 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3725 4.7751 -1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.7508 6.4760 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.6889 8.3149 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 18 19 2 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 41 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 M END > ZINC01748192 $$$$ ZINC01770605 -OEChem-08230709463D 67 72 0 0 0 0 0 0 0999 V2000 4.0952 3.6883 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 3.7902 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 4.1057 0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 3.1669 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 1.7752 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 1.7468 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2571 3.1246 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0645 3.8438 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 5.2843 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6533 5.3840 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 6.6416 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4873 7.7713 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 7.6838 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 6.4343 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 8.9113 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1503 10.0741 0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 11.2405 0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 12.4481 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 12.5250 0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 13.7028 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 15.1503 0.0856 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 16.4367 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 16.1059 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 17.0436 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8766 16.6929 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8288 17.6727 0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4729 19.0154 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 19.3899 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1648 18.4111 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 18.7543 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 19.9140 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 17.7343 0.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5258 18.0097 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 18.1476 -1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5497 18.4243 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 18.5536 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 18.4112 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 18.1396 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 17.9850 2.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 3.4536 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 2.9003 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9274 4.6385 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1617 4.5782 0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 2.8400 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1145 1.2431 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 1.1876 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2034 3.6449 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 6.7229 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 8.7408 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 6.3604 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 8.8428 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 11.1790 0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 13.7256 -0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7825 13.7157 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1678 15.6530 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8736 17.3992 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2435 19.7720 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 20.4362 0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6604 18.0424 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 18.5354 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 18.7659 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1151 18.5120 2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5241 16.9401 2.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 18.6005 3.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 18.3026 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 11 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 33 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC01770605 $$$$ ZINC01772807 -OEChem-08230709463D 70 74 0 0 0 0 0 0 0999 V2000 9.7616 1.1927 0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2469 1.2576 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5868 0.7233 -0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2275 0.7071 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 0.2019 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 0.1857 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4595 0.6750 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1644 1.1852 1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 1.1962 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 0.6591 0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2117 1.7469 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.2806 0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -0.0042 0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -0.4395 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7583 -2.1240 -0.0237 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1464 -2.9471 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -4.4409 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 -4.9034 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -5.2628 -0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 -6.6475 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 -7.4150 -0.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -8.7789 -0.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 -9.3838 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 -8.6183 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -7.2536 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 -10.7277 -0.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 -11.4539 -1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6450 -12.9173 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1336 -13.4255 -2.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4679 -14.7668 -2.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 -15.6020 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7687 -15.0948 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 -13.7525 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6112 3.1699 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9201 3.5324 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 4.8625 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 5.8359 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 5.4831 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 4.1566 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 6.5498 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0341 1.7761 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2651 1.6003 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0647 0.1556 0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 2.2947 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9743 0.6742 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 -0.1790 -2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5948 -0.2072 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 1.5697 1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 1.5893 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 -2.6639 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 -2.6457 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 -4.8958 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 -6.9448 -1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -9.3753 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 -9.0898 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 -6.6576 0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 -11.3236 -0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -11.0798 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -12.7739 -3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 -15.1629 -3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -16.6506 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1229 -15.7474 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 -13.3563 0.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6441 2.7734 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 5.1447 -0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 6.8756 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 3.8824 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 6.7249 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 7.4727 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 6.2235 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > ZINC01772807 $$$$ ZINC01787103 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 3.1543 7.0917 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 5.6688 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9632 5.1784 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 3.8746 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7470 3.0563 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4496 3.5498 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 4.8562 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 1.7327 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 0.5847 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -0.4300 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3103 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 2.3364 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0705 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7346 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 2.9449 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9838 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6012 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5489 0.8784 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8728 1.5284 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9698 2.9222 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2099 3.5263 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3590 2.7567 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2730 1.3711 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0338 0.7534 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4059 0.6204 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6500 1.3234 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7863 0.3336 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3180 -0.1100 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3568 -1.0220 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8713 -1.4821 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3434 -1.0341 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3008 -0.1265 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5234 0.5098 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 1.6386 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6631 1.5605 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2890 0.3696 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5393 -0.7516 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 -0.6885 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 7.1256 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 7.4697 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4852 7.7089 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 5.8156 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9651 3.4920 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.9141 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 5.2420 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4537 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.4446 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 0.0160 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4763 -0.1991 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0744 3.5262 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2837 4.6038 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3270 3.2355 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9657 -0.3244 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7085 1.9450 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7185 1.9540 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9190 0.2528 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7690 -1.3722 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6854 -2.1917 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7454 -1.3935 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8884 0.2235 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 2.5700 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 2.4319 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3675 0.3149 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 -1.6781 -0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5772 -1.5643 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC01787103 $$$$ ZINC01803371 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 11.2604 -5.3978 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7262 -3.9763 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9654 -3.5983 -0.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4163 -2.3546 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6655 -1.9235 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1072 -0.6607 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2976 0.1778 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0541 -0.2516 1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6073 -1.5168 1.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7304 1.4612 -0.0584 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3973 2.6666 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4854 3.6111 -0.0493 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3114 3.0888 -0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3997 1.7772 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 0.6387 -0.0428 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6634 1.7960 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3687 1.0248 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 -0.1878 -0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1926 1.6828 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 1.6470 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 2.9807 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 0.8894 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4754 -0.5157 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 -1.2333 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8688 -0.5708 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0751 -1.2912 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2606 -0.6222 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2986 0.7709 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1512 1.5027 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9073 0.8465 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7050 1.5703 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8626 2.8600 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7076 1.7961 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0741 1.9848 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6080 3.2222 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7764 4.2796 0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4079 4.1059 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4248 -6.0864 0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8962 -5.4335 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8407 -5.6862 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5619 -3.2877 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0904 -3.9406 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5174 -2.5760 -2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5227 -0.3252 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2066 0.4022 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1924 -1.8526 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 2.4282 -0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7212 2.4186 0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 2.6527 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 3.5079 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3191 3.5334 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5265 -1.0313 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 -2.3127 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0619 -2.3711 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1857 -1.1794 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2526 1.2772 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1956 2.5817 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 2.6502 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2923 0.8285 -0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7288 1.1638 -0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6787 3.3635 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1995 5.2429 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7598 4.9321 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 60 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC01803371 $$$$ ZINC01803712 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 -3.8229 6.3101 -4.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 6.2005 -4.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 4.7253 -4.9637 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2414 4.2071 -4.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6087 4.0904 -6.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 4.6142 -5.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2012 5.1980 -6.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 5.0968 -6.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 4.4118 -5.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6888 3.8309 -4.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 3.9261 -4.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 3.3510 -3.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5192 2.6585 -2.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3496 2.0824 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 1.3724 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7377 0.0490 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5833 -0.2883 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 0.9714 1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 1.9722 0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 3.2872 1.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0112 3.5951 2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 2.6044 3.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6426 1.2950 2.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0687 -1.5732 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1966 -2.6531 1.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 -2.4670 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -1.3518 1.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 -3.5562 1.2764 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 -4.7635 1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -5.0283 1.4591 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -4.0346 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 -4.2737 1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -6.3565 1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -6.9322 2.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 -8.2428 2.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 -8.9784 1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 -8.4051 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -7.0966 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5985 -10.6230 1.9525 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4151 -5.8013 1.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1044 7.3610 -4.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3767 5.8361 -5.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0570 5.8112 -3.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 6.6745 -4.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 6.6994 -5.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 4.1707 -6.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2942 4.6086 -7.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 3.0394 -6.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 5.7342 -6.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 5.5539 -7.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3876 4.3344 -5.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 3.2998 -3.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 3.3512 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 1.8481 -2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 1.3897 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 2.8928 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 -0.6442 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7065 4.0666 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 4.6177 2.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 2.8593 4.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1857 0.5245 3.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1189 -1.7180 1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -6.3570 3.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8835 -8.6925 3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -8.9812 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -6.6493 -0.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3581 -5.5937 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 2 0 0 0 0 24 62 1 0 0 0 0 25 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 40 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC01803712 $$$$ ZINC01811113 -OEChem-08230709463D 69 74 0 0 0 0 0 0 0999 V2000 -12.4504 2.1892 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6550 3.3575 -0.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3050 3.1998 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7607 1.9457 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3917 1.7806 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5508 2.8772 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0986 4.1406 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4717 4.2981 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0086 5.5264 -0.5312 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0949 6.6076 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0838 2.7022 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1885 3.6496 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 3.1453 0.1520 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0722 1.8436 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3967 1.5147 -0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9405 0.2370 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5797 -0.0752 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1099 -1.3367 -1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0146 -2.2846 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3831 -1.9749 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8460 -0.7170 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7089 0.7305 -0.0991 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 1.8955 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 1.1461 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 -0.0571 -0.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 1.8137 0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 1.1232 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5469 -0.1694 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 -0.6664 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8138 0.1837 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 1.7423 0.2832 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2927 -0.1052 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 -0.0221 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9576 -1.1482 -2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 -1.0910 -3.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8434 0.0928 -3.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7339 1.2766 -3.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2190 1.2190 -1.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1143 2.4025 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4984 3.5859 -1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0007 3.6431 -2.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1208 2.5173 -3.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2215 1.4502 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2299 1.7724 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5063 2.4540 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4101 1.0965 0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9704 0.8031 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4513 4.9922 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6527 7.5281 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4716 6.7212 0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4634 6.3984 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6583 0.6662 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6030 -1.5816 -2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4338 -3.2689 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3102 -2.7173 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3526 -0.4758 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4361 2.4054 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3618 2.6291 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 2.7760 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -1.7262 -0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7983 0.6265 0.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4627 -1.1060 0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6599 -2.1004 -1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5441 -1.9993 -3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2301 0.1220 -4.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7275 2.3733 -0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4130 4.4944 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2987 4.5952 -3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5117 2.5769 -4.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 31 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 42 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 42 2 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 M END > ZINC01811113 $$$$ ZINC01811194 -OEChem-08230709463D 64 69 0 0 0 0 0 0 0999 V2000 -2.3746 -1.7508 -4.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4616 -2.5696 -3.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 -2.2987 -2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 -1.2089 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5307 -0.3932 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9072 -0.6611 -3.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -0.9138 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 1.2989 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 1.7579 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0433 0.7648 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -0.3934 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8102 -1.7056 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5958 -2.5395 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 -3.8330 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 -4.2941 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0064 -3.4641 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 -2.1712 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8002 0.8983 -0.0285 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 2.6995 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4419 3.0594 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2816 2.1843 -0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8176 4.3538 -0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 4.6858 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2169 3.8874 -0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4434 4.3714 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6070 5.7170 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9041 6.2582 -0.0456 S 0 0 0 0 0 0 0 0 0 0 0 0 10.8748 6.5315 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2845 6.8108 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1858 6.0034 -2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5766 6.2458 -3.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0681 7.2969 -4.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1351 8.1521 -3.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7338 7.9026 -2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8044 8.7610 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2961 9.8118 -2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6874 10.0547 -3.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5886 9.2476 -4.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6721 -1.9627 -5.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0458 -3.4212 -3.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 -2.9386 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9501 0.4557 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6207 -0.0216 -3.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -1.8456 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0212 -0.4266 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0476 -2.1785 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 -4.4835 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1678 -5.3046 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5589 -3.8269 -1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -1.5234 -1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 3.1162 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 3.1072 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1460 5.0537 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2979 3.7110 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7042 7.4739 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6662 5.9764 0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6045 5.1625 -1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2933 5.5898 -3.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3800 7.4724 -5.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4924 8.5856 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5789 10.4676 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2690 10.8958 -4.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8824 9.4481 -5.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC01811194 $$$$ ZINC01811290 -OEChem-08230709463D 58 62 0 0 0 0 0 0 0999 V2000 -0.7860 3.8824 -6.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7134 3.2775 -4.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 1.8230 -4.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 1.0844 -4.1393 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 0.3746 -4.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7658 -0.1280 -3.8239 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3233 0.2186 -2.6682 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2433 0.9561 -2.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 1.6552 -1.4960 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2192 1.0508 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4334 1.5392 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 2.2281 1.1436 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 1.2105 2.3987 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5116 1.6609 3.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 2.4100 3.7103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0297 2.7505 4.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3516 2.3124 5.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0441 1.3754 5.2157 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 2.5452 7.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5284 1.4545 7.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8754 1.6446 8.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7234 0.6478 8.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2295 -0.5452 8.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 -0.7782 8.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 0.2340 8.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5962 0.0027 8.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 -1.1900 8.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 -2.1868 9.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 -1.9969 9.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 0.2095 -6.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 1.0981 -7.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 0.9410 -8.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 -0.1004 -8.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1190 -0.9876 -8.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 -0.8389 -6.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 3.3227 -6.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 4.9409 -6.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 3.8211 -4.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2746 1.4150 -5.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 1.7287 -4.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -0.0391 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 1.4236 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 0.6595 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9115 3.3646 5.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6891 2.5363 8.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 3.5113 7.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 2.5821 7.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 0.8242 8.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8989 -1.3087 9.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 0.7662 8.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 -1.3666 8.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 -3.1242 9.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 -2.7784 9.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 1.9088 -6.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 1.6301 -9.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 -0.2212 -10.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7192 -1.7984 -8.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4289 -1.5321 -6.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > ZINC01811290 $$$$ ZINC01813128 -OEChem-08230709463D 70 74 0 0 0 0 0 0 0999 V2000 2.4635 3.7925 -0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 3.0555 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 3.6319 -1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2175 2.9627 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 1.7036 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0228 1.1260 0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 1.8058 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 0.9833 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6434 -0.2995 0.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -0.5890 0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6222 0.4912 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 1.5322 -0.1582 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1003 2.8754 -0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7752 3.8367 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 5.1604 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7637 5.5266 -0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 4.5705 -1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 3.2462 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3801 0.5828 0.1466 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.7709 -1.1524 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2647 -1.3187 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9935 -0.3584 0.4562 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7909 -2.5344 0.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1796 -2.6891 0.9419 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6863 -3.8597 1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1476 -4.0225 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9884 -2.9166 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3552 -3.0721 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8984 -4.3229 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0659 -5.4289 1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6950 -5.2820 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6020 -6.6534 1.8959 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6895 -7.7430 2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2462 -4.4696 1.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.0409 -3.2943 1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4988 -3.6487 1.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.2310 -4.0193 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.5670 -4.3494 0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1735 -4.2984 1.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.4428 -3.9223 2.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.1054 -3.5977 2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6679 4.4084 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2717 3.0738 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 4.4282 -1.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 4.6076 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 3.4138 -1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0216 0.1508 0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 1.3617 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 3.5506 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8450 5.9094 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0227 6.5615 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6106 4.8595 -2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0219 2.5000 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 -1.7732 -0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3018 -1.4561 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2081 -3.3022 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0375 -4.7146 1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5679 -1.9410 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0042 -2.2173 1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0487 -6.1387 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0165 -7.5418 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2466 -8.6592 2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1095 -7.8590 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7705 -2.5592 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8628 -2.8767 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7582 -4.0548 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.1378 -4.6435 -0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.2183 -4.5527 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.9167 -3.8825 3.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5345 -3.3039 3.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > ZINC01813128 $$$$ ZINC01816766 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 2.6955 2.1479 6.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 2.0343 4.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3995 1.7559 3.6424 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 1.6247 2.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 1.7437 2.1270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9231 1.3481 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 0.0212 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5263 0.2799 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0619 -0.7324 -0.8095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -1.9847 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -3.0731 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 -4.3421 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7200 -4.5852 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3422 -3.5596 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -2.2322 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 -1.2153 1.2793 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4756 1.6477 -0.3793 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 2.2761 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 3.6384 0.5960 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 4.1959 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 3.4882 -0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 5.6520 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 6.2100 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0853 7.6747 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 8.4915 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1455 9.8627 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 10.4315 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4262 9.6302 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3028 8.2569 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7122 10.2486 -0.9564 N 0 3 0 0 0 0 0 0 0 0 0 0 6.8243 11.4613 -0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6583 9.5447 -1.2614 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3370 2.3303 -1.3892 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0980 3.3938 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 1.7399 -2.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7977 2.1438 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 0.9059 -1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7283 0.7337 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 1.8018 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 3.0409 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 3.2120 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9635 2.9550 5.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 1.2093 6.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 2.3602 6.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1113 1.2271 4.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 2.9729 4.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1182 -2.9011 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6464 -5.1733 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 -5.6019 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 -3.7629 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 4.1981 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9330 6.2801 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7797 5.5819 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 8.0492 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 10.4948 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4567 11.5063 -0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1431 7.6327 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 0.6764 -2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 2.2478 -3.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0184 1.8748 -3.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 0.0724 -1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1897 -0.2344 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5243 1.6681 -0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4722 3.8753 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 4.1801 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 18 2 0 0 0 0 6 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 40 2 0 0 0 0 39 63 1 0 0 0 0 40 41 1 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC01816766 $$$$ ZINC01816768 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 -7.1459 7.3079 -2.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6841 7.8553 -1.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4117 8.4879 -1.1922 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8599 9.0272 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4445 8.9613 0.9799 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5988 9.6705 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3538 11.1140 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 11.2587 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 12.4566 -0.4783 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 13.5285 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 14.8133 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 15.8966 -0.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 15.7560 -0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3826 14.5310 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 13.3859 -0.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 12.1756 -0.4249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 9.9935 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3500 9.0629 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 7.7112 0.0328 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1949 6.9043 -1.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 7.3554 -2.1273 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 5.4859 -0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 4.6784 -1.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 3.2516 -1.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 2.7294 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 1.3909 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 0.5666 -1.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 1.0755 -2.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6318 2.4112 -2.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 0.1841 -4.0286 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0910 -0.9957 -3.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 0.6305 -5.1136 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0702 9.6927 -0.1818 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2153 8.6349 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 10.5355 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6777 10.0158 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 11.3317 -1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 11.6278 -3.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 10.6086 -3.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5560 9.2930 -3.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 8.9967 -2.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2303 8.1272 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 6.5812 -2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1164 6.8254 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5997 7.0361 -0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4100 8.5820 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 14.9388 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9873 16.8800 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4331 16.6317 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 14.4372 -0.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 7.3384 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 5.0856 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2040 5.0787 -2.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 3.3723 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6047 0.9852 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6945 -0.4802 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 2.8070 -3.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 10.3018 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8135 10.3117 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 11.5933 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6539 12.1281 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6548 12.6556 -3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 10.8401 -4.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 8.4968 -4.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8144 7.9689 -2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 18 2 0 0 0 0 6 7 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 40 2 0 0 0 0 39 63 1 0 0 0 0 40 41 1 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC01816768 $$$$ ZINC01826006 -OEChem-08230709463D 77 83 0 1 0 0 0 0 0999 V2000 -10.1585 5.1739 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4051 4.8996 1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9119 4.7469 1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1585 4.4726 2.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6654 4.3199 2.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 4.0498 3.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4269 5.1063 4.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7510 4.8675 5.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 3.5531 6.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0582 2.4908 5.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 2.7462 4.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8322 3.2892 7.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7519 2.1573 7.7377 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1886 4.4258 8.0621 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9669 5.1638 7.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 3.9324 8.8047 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9674 2.9427 8.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 4.6821 10.0655 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.1514 4.2663 11.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9134 3.3933 10.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 3.0163 12.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 3.5006 13.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 4.3694 13.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4744 4.7577 12.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 5.6913 12.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 5.6421 11.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 4.6394 10.4772 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6253 3.6421 10.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 4.9279 9.1813 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4561 6.3716 9.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6664 7.5007 8.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3134 8.7197 8.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 8.7935 8.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4870 7.6631 8.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8506 6.4329 8.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3968 5.1627 8.9548 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4503 4.2136 9.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6329 3.0183 9.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3244 4.2658 8.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 5.2729 8.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7719 3.3703 6.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 2.1965 6.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 1.3625 5.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6151 1.6814 4.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 2.8380 5.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 3.6896 6.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 4.8226 6.4385 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.0080 4.3424 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2223 5.2827 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7819 6.0919 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7817 3.9815 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5556 5.7310 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7614 3.9155 0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5353 5.6650 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3090 5.3041 3.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5351 3.5546 3.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5149 3.4885 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2888 5.2380 1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5725 6.1205 4.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 5.6931 6.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9129 1.4730 5.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1236 1.9269 3.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 3.0107 9.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 2.3390 11.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 3.1977 14.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0351 4.7451 14.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6817 6.3861 13.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 6.2893 11.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 7.4412 9.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 9.6279 8.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 9.7606 8.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 7.7318 8.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3462 4.9760 8.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8158 1.9449 7.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 0.4568 5.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 1.0222 4.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 3.0792 4.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 48 1 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 3 1 0 0 0 0 2 51 1 0 0 0 0 2 52 1 0 0 0 0 3 4 1 0 0 0 0 3 53 1 0 0 0 0 3 54 1 0 0 0 0 4 5 1 0 0 0 0 4 55 1 0 0 0 0 4 56 1 0 0 0 0 5 6 1 0 0 0 0 5 57 1 0 0 0 0 5 58 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 59 1 0 0 0 0 8 9 1 0 0 0 0 8 60 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 61 1 0 0 0 0 11 62 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 18 27 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 63 1 0 0 0 0 21 22 1 0 0 0 0 21 64 1 0 0 0 0 22 23 2 0 0 0 0 22 65 1 0 0 0 0 23 24 1 0 0 0 0 23 66 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 37 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 73 1 0 0 0 0 37 38 2 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 41 46 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 74 1 0 0 0 0 43 44 1 0 0 0 0 43 75 1 0 0 0 0 44 45 2 0 0 0 0 44 76 1 0 0 0 0 45 46 1 0 0 0 0 45 77 1 0 0 0 0 46 47 1 0 0 0 0 M END > ZINC01826006 $$$$ ZINC01826109 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 -8.7504 7.3115 -2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8340 6.2965 -2.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9446 5.0332 -2.7405 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1896 4.0139 -2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2489 2.7608 -2.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4823 1.7252 -2.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6522 1.9380 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5976 3.1905 -0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3605 4.2269 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8730 0.8859 -0.7506 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6183 0.5027 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2583 -0.5176 -0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 -0.7987 0.4141 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2015 0.0241 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7002 0.0220 1.1867 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3778 -1.3659 2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5601 -1.5606 3.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5257 -0.8326 3.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5445 -2.5437 4.1387 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6867 -2.8005 4.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9893 -4.1009 5.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1120 -4.3528 6.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9440 -3.3081 6.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6452 -2.0092 6.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5197 -1.7555 5.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0521 -3.5573 7.1763 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2542 -3.5891 6.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3149 -3.4859 5.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5380 -3.5229 4.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7017 -3.6529 5.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6443 -3.7506 6.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4236 -3.7190 7.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8248 1.1260 -2.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 1.9973 -3.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 2.5815 -4.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 2.2995 -4.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7257 1.4290 -3.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 0.8414 -2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6049 2.8774 -5.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7833 2.5436 -5.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4561 7.4192 -3.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7820 6.9634 -2.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6660 8.2751 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1283 6.1888 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8024 6.6446 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8945 2.5955 -3.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5288 0.7497 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9555 3.3552 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3152 5.2023 -0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2169 -2.2720 1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4894 -1.1547 2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7425 -3.0734 4.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3443 -4.9148 4.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3448 -5.3636 6.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2930 -1.1963 6.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2871 -0.7443 4.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4066 -3.3802 4.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5856 -3.4460 3.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6572 -3.6778 4.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5548 -3.8520 7.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3793 -3.7950 8.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 2.2168 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1614 3.2590 -4.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3283 1.2123 -3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 0.1651 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 1.4688 -5.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 3.0715 -6.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 2.8358 -4.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC01826109 $$$$ ZINC01832834 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -0.8491 1.4969 1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 -0.0100 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 -0.6066 2.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -0.7300 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6419 -0.0862 -1.0583 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1346 -0.7967 -2.1607 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -0.1099 -3.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6094 1.2785 -3.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1291 1.9547 -4.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7131 1.2530 -5.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7732 -0.1282 -5.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 -0.8117 -4.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2181 -2.4918 0.0204 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 -2.8200 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 -1.9323 0.2204 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -2.5213 0.3708 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8652 -3.8091 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5206 -4.0477 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8743 -5.2911 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -6.2375 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4615 -7.4590 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5990 -7.7441 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -6.8055 1.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0076 -5.5800 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9442 -4.8437 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1638 -5.0509 2.0589 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1123 -5.9600 2.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8213 -6.6346 1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7807 -7.5628 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0432 -7.8107 3.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3420 -7.1355 4.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3773 -6.2109 3.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0950 -8.8189 3.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7183 -10.1900 2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7862 -11.2136 3.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1391 -10.7818 2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5159 -9.4107 3.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4480 -8.3871 2.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 1.8395 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1959 1.8646 0.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 1.8455 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -1.7663 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1579 1.8274 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 3.0332 -4.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 1.7849 -6.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2293 -0.6728 -6.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 -1.8901 -4.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7817 -6.0173 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6361 -8.1938 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1013 -8.7017 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6983 -7.0310 2.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 -4.8472 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8668 -4.4966 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6346 -5.7811 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6200 -6.4377 0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3297 -8.0914 1.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5489 -7.3310 5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8301 -5.6835 4.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1604 -8.8789 4.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6529 -10.1300 1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7544 -10.4976 3.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8515 -11.2736 4.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5177 -12.1904 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8999 -11.5110 3.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0738 -10.7218 1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5812 -9.4707 4.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4797 -9.1031 2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7164 -7.4103 3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3826 -8.3271 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > ZINC01832834 $$$$ ZINC01836271 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 -7.0505 13.8739 -5.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1932 12.6674 -5.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2992 11.6768 -6.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3116 12.6932 -4.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4947 11.6148 -4.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4085 11.4597 -5.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5788 10.3818 -4.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 9.4279 -3.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 9.5778 -3.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7492 10.6809 -3.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 8.4974 -2.2242 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 7.6826 -2.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 8.1866 -3.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 7.6000 -4.1708 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.0490 6.8153 -5.0959 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1645 7.9020 -3.7554 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5027 6.4068 -1.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 5.0173 -2.5834 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7917 3.6953 -1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9806 3.9388 -0.5556 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 2.9364 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6514 2.2686 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 1.2635 1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 0.9094 2.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 1.5630 1.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 2.5735 0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2058 2.4090 -1.8132 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1365 2.1606 -2.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3095 2.9017 -2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2238 2.6578 -3.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9779 1.6693 -4.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 0.9258 -4.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8926 1.1685 -3.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 8.2682 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6840 7.1691 -1.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5999 6.9405 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6835 7.8154 0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 8.9173 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 9.1435 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5897 7.5932 1.7988 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4229 6.4397 1.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 14.6626 -4.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8540 14.2297 -6.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1021 13.6020 -5.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2216 12.1968 -5.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 10.2679 -5.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5935 10.8075 -2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 6.4837 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 6.2437 -1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6874 2.5413 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0843 0.7488 2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7266 0.1190 2.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0423 1.2811 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 3.0827 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 1.6737 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5043 3.6706 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1340 3.2366 -3.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6965 1.4778 -5.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 0.1548 -5.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9837 0.5873 -3.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6221 6.4903 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2544 6.0829 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9086 9.5981 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 10.0014 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0045 6.5139 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8017 5.5447 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0982 6.3806 2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC01836271 $$$$ ZINC01837943 -OEChem-08230709463D 68 74 0 1 0 0 0 0 0999 V2000 5.9970 -0.8775 -6.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 -0.3139 -4.8407 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0111 -0.9605 -3.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -2.1132 -4.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5090 -2.7701 -3.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -2.2771 -2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 -1.1248 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 -0.4650 -2.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 -0.5889 -0.4360 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6584 -1.4419 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4543 0.1690 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4629 1.4583 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 2.2072 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1737 3.5983 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0308 4.2735 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2217 3.5695 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 2.1860 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0183 1.5018 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 -0.5111 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6299 2.0689 0.2918 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7894 1.4836 0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 0.1591 -0.0427 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2304 -0.3346 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4541 -1.4975 -0.2771 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3160 0.5654 0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6507 0.3118 0.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5296 1.3386 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8979 1.2166 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3683 2.4655 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2768 3.3029 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1801 2.6079 1.2386 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3054 4.7213 1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9587 5.1128 3.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9826 6.4425 3.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3616 7.3990 2.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7107 7.0349 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6782 5.6955 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9890 5.3011 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9595 4.1330 -0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 2.0828 0.6981 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 -2.9235 -1.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 -4.1041 -1.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6866 -0.2659 -6.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 -1.8896 -6.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0282 -0.9070 -6.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5059 -2.4970 -5.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9982 -3.6675 -3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3212 0.4347 -2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 4.1473 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 5.3532 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 4.1026 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1490 1.6420 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -0.3695 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 -0.3755 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 -1.5863 -0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9842 -0.3097 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0353 -0.6742 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4887 0.3267 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3932 2.7255 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4453 4.3743 3.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4892 6.7412 4.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3881 8.4372 3.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2299 7.7867 0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 -4.5199 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 -3.8551 -2.7307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 -4.8378 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3914 6.2358 -0.8217 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 22 41 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 42 43 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC01837943 $$$$ ZINC01859103 -OEChem-08230709463D 76 80 0 1 0 0 0 0 0999 V2000 -11.4225 -1.4468 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8448 -1.7213 -2.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9958 -0.5284 -2.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4181 -0.8029 -4.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5691 0.3900 -4.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0295 0.1337 -5.9550 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2267 1.0911 -6.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8790 0.8330 -6.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0664 1.8057 -7.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5924 3.0400 -7.5777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9340 3.3017 -7.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7521 2.3302 -6.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7021 4.1017 -8.1705 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8742 3.6177 -8.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5042 4.9105 -9.1749 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9685 5.7019 -9.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7682 5.4442 -8.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9307 5.7231 -7.3605 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2588 5.7743 -6.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9572 6.2405 -5.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3365 6.3486 -3.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0044 5.9986 -3.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 5.5319 -4.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 5.4087 -6.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 4.9151 -7.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8602 5.2169 -7.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3472 5.8013 -6.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 4.8281 -8.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 6.0842 -9.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 5.6955 -10.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5567 4.5331 -10.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9442 5.7212 -9.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2202 4.4782 -10.3360 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.1003 4.6428 -10.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0062 4.2086 -11.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7784 4.0590 -10.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9714 3.2129 -10.6820 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4527 3.2986 -9.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7402 2.8593 -9.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9542 1.7741 -8.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8792 1.1341 -7.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5905 1.5784 -8.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3785 2.6600 -8.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0877 0.0771 -6.9446 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.6081 -1.2965 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0436 -0.5518 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0273 -2.2967 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6591 -1.8716 -3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2236 -2.6163 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1814 -0.3781 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6169 0.3666 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2324 -0.9532 -4.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7969 -1.6979 -4.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1902 1.2851 -4.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7548 0.5403 -3.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4667 -0.1293 -6.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0183 1.6035 -7.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3425 4.2666 -7.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7999 2.5352 -6.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9969 6.5172 -5.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8903 6.7077 -2.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5169 6.0905 -2.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 5.2582 -4.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 4.3204 -7.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6049 4.1599 -8.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5517 6.5920 -9.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0718 6.7524 -8.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8272 5.9644 -8.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7014 6.5563 -10.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8800 4.9733 -11.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1692 3.2920 -11.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5788 3.3619 -9.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9599 1.4286 -8.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7513 1.0802 -7.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3734 3.0068 -9.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 6.6406 -11.1560 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 5 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 6 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 57 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 58 1 0 0 0 0 12 59 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 22 23 2 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 76 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 42 2 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC01859103 $$$$ ZINC01859106 -OEChem-08230709463D 76 80 0 1 0 0 0 0 0999 V2000 1.5286 1.7595 10.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 2.2199 10.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 2.7314 8.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6969 3.1919 8.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3591 3.7034 6.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5562 4.1334 5.9724 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4308 4.6196 4.7095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5521 5.0549 4.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 5.5491 2.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1756 5.6102 2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 5.1718 2.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 4.6819 4.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0366 6.1498 0.7390 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8511 7.2226 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3328 5.9120 -0.0102 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1963 6.1045 -0.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 4.4863 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9929 3.5026 0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 3.2101 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 1.8470 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 1.4525 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9913 2.3944 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6730 3.7350 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3452 4.1512 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0889 5.5120 0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 6.2929 -0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 5.8091 -1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 7.7673 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 8.3908 -1.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 9.8652 -1.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5108 10.3659 -1.2249 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2584 4.1507 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 5.1194 0.8550 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7479 5.0533 1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8462 6.5448 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 6.8661 0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0477 7.8997 1.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5344 4.7719 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1698 4.7996 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5101 4.4756 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2194 4.1346 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5833 4.1127 1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2415 4.4311 1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5312 3.8239 0.4878 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9890 0.9582 10.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2219 2.5971 10.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2880 1.3951 11.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2134 3.0212 10.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4463 1.3823 10.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0451 1.9301 8.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 3.5691 8.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 3.9932 8.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 2.3542 7.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1012 2.9021 6.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 4.5410 6.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5258 5.0077 4.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 5.8878 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9144 5.2161 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6929 4.3437 4.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 1.0995 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 0.4017 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 2.0812 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4633 4.4704 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 7.9111 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 8.2458 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 8.2471 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6731 7.9123 -2.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 4.2102 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 3.1362 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1172 6.5968 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4405 7.2477 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6176 5.0706 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0053 4.4933 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1356 3.8472 2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7451 4.4141 2.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 10.6221 -2.5725 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 5 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 6 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 57 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 58 1 0 0 0 0 12 59 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 22 23 2 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 76 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 42 2 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC01859106 $$$$ ZINC01859109 -OEChem-08230709463D 76 80 0 1 0 0 0 0 0999 V2000 8.2393 -9.2407 2.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 -9.1818 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7848 -7.9385 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2105 -7.8797 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3302 -6.6364 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7938 -6.5814 -1.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9840 -5.5305 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 -5.4145 -3.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 -4.3450 -3.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3359 -3.3910 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8927 -3.5013 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 -4.5716 -0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -2.2256 -2.7082 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0507 -1.4007 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4826 -2.6393 -3.8026 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2262 -1.9417 -3.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 -3.9060 -3.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 -4.2678 -2.3061 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 -3.8565 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 -4.6829 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -4.3348 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 -3.1561 1.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1521 -2.3320 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1460 -2.6719 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 -1.8086 -1.5067 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -0.4887 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2069 -0.0976 -0.2063 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 0.5013 -2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 1.9239 -1.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 2.9138 -2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 2.5218 -3.7070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -4.8313 -4.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3885 -4.9656 -5.6592 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2907 -5.3842 -5.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6961 -3.5777 -6.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -2.7193 -5.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2385 -2.0901 -5.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 -5.8708 -6.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 -5.5462 -7.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 -6.3726 -8.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 -7.5321 -8.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 -7.8590 -8.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5947 -7.0279 -7.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 -8.3440 -9.7697 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8374 -8.3488 3.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4233 -9.2888 3.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8664 -10.1264 3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 -10.0738 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4810 -9.1338 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3828 -7.0466 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 -7.9866 2.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 -8.7716 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0265 -7.8316 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 -5.7445 0.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 -6.6845 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 -6.1599 -3.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 -4.2543 -4.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6838 -2.7522 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1424 -4.6599 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5268 -5.6059 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 -4.9839 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -2.8831 2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 -1.4126 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 0.3468 -3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 0.3584 -2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0914 2.0668 -1.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 2.0784 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9094 -5.8153 -4.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 -4.4283 -5.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 -3.1825 -6.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 -3.6610 -7.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 -4.6444 -7.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 -6.1168 -9.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6905 -8.7629 -8.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 -7.2827 -6.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4190 4.2311 -2.5055 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 5 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 6 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 57 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 58 1 0 0 0 0 12 59 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 22 23 2 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 76 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 38 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 42 2 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC01859109 $$$$ ZINC01875341 -OEChem-08230709463D 70 74 0 0 0 0 0 0 0999 V2000 3.1556 7.0911 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 5.6683 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 5.1780 1.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 3.8742 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7477 3.0559 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4504 3.5493 -1.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 4.8556 -1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2860 1.7323 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 0.5842 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 -0.4303 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.3098 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4480 2.3359 0.0219 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7417 1.0700 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0944 1.7341 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 2.9444 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 0.9833 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4713 1.6007 0.0444 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5489 0.8780 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8728 1.5280 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9697 2.9218 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2098 3.5259 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3589 2.7563 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2730 1.3707 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0338 0.7530 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4059 0.6200 0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.6500 1.3230 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7863 0.3332 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3180 -0.1104 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3569 -1.0224 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8713 -1.4824 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3434 -1.0345 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3008 -0.1268 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 0.5089 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2850 1.6383 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6614 1.5626 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2907 0.3679 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5370 -0.7564 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 -0.6904 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6476 0.2989 -0.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3613 1.4923 0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1590 7.1248 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 7.4691 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4865 7.7084 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 5.8151 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 3.4917 1.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 2.9136 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4420 5.2414 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 0.4532 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6373 0.4441 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1486 0.0155 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4763 -0.1996 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0744 3.5257 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2836 4.6033 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3270 3.2351 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9657 -0.3248 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7085 1.9446 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7185 1.9536 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9190 0.2524 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7691 -1.3726 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6854 -2.1921 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7454 -1.3939 2.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8884 0.2231 2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7964 2.5691 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2511 2.4348 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 -1.6838 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5747 -1.5651 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1008 2.2786 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0944 1.8089 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4330 1.2999 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > ZINC01875341 $$$$ ZINC01884923 -OEChem-08230709463D 75 81 0 1 0 0 0 0 0999 V2000 9.6086 10.6520 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9772 9.2899 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6177 9.0334 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4413 7.6636 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6918 7.1075 -0.3740 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6213 8.1483 -0.4983 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9891 5.7412 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2187 4.9059 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5107 3.5578 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5764 3.0418 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3490 3.8719 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0584 5.2198 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2040 7.1320 -0.2359 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0956 7.8302 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 7.1429 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 7.8376 -0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 9.1914 -0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4826 9.8995 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 11.2727 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6867 11.9630 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 11.2822 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9015 9.8965 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0976 9.2036 -0.3159 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3829 9.9069 -0.4369 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3685 10.4853 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5021 10.8704 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0705 10.4982 1.9751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1843 11.3803 3.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 12.6383 2.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1468 13.0123 1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0379 12.1284 0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8383 13.6021 3.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0285 14.8638 3.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2987 12.9449 5.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3079 13.9761 4.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 5.7643 -0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 5.1050 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 5.6227 -0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 4.9743 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0627 3.8054 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1264 3.2801 0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 3.9346 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 2.0323 1.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 1.5745 2.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8185 11.0514 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5385 10.5692 -1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9254 11.3206 -1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3892 5.3092 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9090 2.9068 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8057 1.9881 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1802 3.4657 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6619 5.8675 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5462 9.3686 -0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 11.8161 -0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 13.0405 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 11.8269 -0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 9.5170 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 11.0882 4.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 13.9953 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3710 12.4207 -0.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9815 14.5974 3.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1141 15.5609 4.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4129 15.3320 2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8757 12.0460 5.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3843 13.6420 6.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2518 12.6785 5.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6924 14.4443 3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3935 14.6732 5.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8849 13.0772 4.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 5.2548 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 6.5348 -1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 5.3812 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 3.2995 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 3.5305 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 1.4024 1.4946 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 24 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 14 23 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 73 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 42 74 1 0 0 0 0 43 44 2 0 0 0 0 43 75 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC01884923 $$$$ ZINC01890931 -OEChem-08230709463D 65 68 0 1 0 0 0 0 0999 V2000 1.0768 -0.2323 7.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5223 0.9768 6.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9217 1.5258 5.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 0.8660 4.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5741 -0.3403 5.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0303 -0.8922 6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 1.4647 3.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 0.9713 2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 1.0071 -2.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8276 0.2580 -2.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 1.3435 -3.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 2.2036 -3.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 2.5181 -5.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 1.9753 -6.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5661 1.1137 -6.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 0.8000 -4.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1973 2.3137 -7.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6101 1.7770 -8.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 2.0890 -10.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2045 2.9462 -10.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7875 3.4871 -8.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 3.1743 -7.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 3.2557 -11.3586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 2.6643 -12.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 3.1195 -13.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7846 2.3893 -14.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4123 2.8097 -15.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9805 3.9542 -16.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 4.6812 -15.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3003 4.2639 -14.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 1.6074 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 2.3025 0.9035 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 -0.6616 8.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3399 1.4923 7.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 2.4705 5.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 -0.8537 5.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3176 -1.8370 6.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7173 2.5517 3.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8265 1.1624 3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 -0.1157 2.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9829 1.2737 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 2.6662 1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7755 1.2768 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 1.3149 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6910 2.6801 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2096 2.6207 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 3.1837 -5.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1144 0.6947 -7.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 0.1329 -4.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 1.1140 -8.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 1.6704 -10.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 4.1533 -9.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7427 3.5953 -6.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0053 2.9698 -12.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 1.5785 -12.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 1.4927 -13.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2377 2.2420 -15.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4686 4.2806 -16.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 5.5754 -16.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4751 4.8319 -13.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 1.2999 -1.0190 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC01890931 $$$$ ZINC01890959 -OEChem-08230709463D 79 83 0 0 0 0 0 0 0999 V2000 -3.3736 2.8062 -2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 4.1444 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3499 4.9993 -1.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 3.8949 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3074 3.1584 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 1.7753 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 1.0947 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0955 1.8173 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 3.1875 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 3.8699 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 3.9438 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0841 3.7866 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 2.3892 -1.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 2.3015 -2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 1.0880 -3.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7100 -0.0705 -2.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8323 0.0115 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2455 1.2348 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3306 1.1798 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6805 0.4118 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4883 1.2767 2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8568 1.3806 2.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5971 2.1777 2.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9703 2.8626 3.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6024 2.7545 4.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 1.9615 3.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9511 1.0231 -4.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 2.0327 -4.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4994 -0.1552 -4.6199 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4511 -0.2023 -5.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3495 0.6592 -6.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2923 0.6138 -7.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3325 -0.2952 -7.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4373 -1.1604 -6.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4991 -1.1182 -5.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6006 -1.9688 -4.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7009 -2.8807 -4.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6485 -3.7499 -3.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8266 -4.7262 -3.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7750 -5.5824 -2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8872 -5.4276 -1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 2.9839 -3.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 2.1971 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1589 2.2840 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2958 4.6665 -1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 5.9527 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6769 5.1771 -2.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1352 4.4772 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3690 3.2959 0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 4.8488 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 1.2267 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0729 0.0149 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 4.9498 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1762 5.0014 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0321 3.5788 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 4.0824 -2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 4.4602 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 3.1941 -3.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1534 -1.0177 -2.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5880 -0.8797 -0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 0.0874 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2678 -0.4606 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3472 0.8420 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6658 2.2619 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 3.4818 4.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 3.2893 4.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7928 1.8768 3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2348 -0.9707 -4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 1.3674 -6.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2141 1.2873 -8.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0648 -0.3297 -8.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2506 -1.8697 -6.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6420 -3.5163 -5.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6363 -2.3213 -4.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7074 -3.1143 -2.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7132 -4.3093 -3.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7677 -5.3618 -4.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7619 -4.1668 -3.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7154 -6.5169 -1.8332 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 52 1 0 0 0 0 8 19 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 58 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 59 1 0 0 0 0 17 18 1 0 0 0 0 17 60 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 23 64 1 0 0 0 0 24 25 2 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 41 2 0 0 0 0 40 79 1 0 0 0 0 M CHG 1 79 -1 M END > ZINC01890959 $$$$ ZINC01890966 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 -5.1828 0.4279 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7199 1.5906 2.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1859 2.5958 2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1149 2.4382 0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 1.2777 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1118 0.2703 0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5332 3.5342 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0907 3.3251 -0.2980 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2411 3.9058 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1166 5.2846 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 5.8125 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 4.9692 2.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 3.5967 2.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 3.0682 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6404 1.5827 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 1.1107 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 1.5839 -1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 2.5596 -1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 2.8573 -2.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 2.2119 -3.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 1.2401 -3.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2509 0.9359 -2.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 0.5415 -4.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5380 -0.3034 -4.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 0.8395 -6.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.2624 -7.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -0.1755 -7.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4829 -0.7494 -8.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6902 -0.8792 -9.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6206 -0.4399 -9.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 0.1318 -8.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4326 0.5647 -8.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1911 0.3985 -9.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6062 0.9401 -9.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 0.7621 -10.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8122 1.2956 -10.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1240 1.7695 -9.3405 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6004 -0.3573 2.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7757 1.7138 3.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8246 3.5043 2.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5312 1.1564 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4739 -0.6380 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7139 4.4992 0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0050 3.5176 -1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 5.9365 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1666 6.8829 1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 5.3851 3.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 2.9415 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 1.3019 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1570 1.0921 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 0.0208 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 1.4628 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 3.6071 -2.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 2.4513 -4.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 0.1823 -2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 1.4537 -6.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -0.0713 -6.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 -1.0937 -8.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0962 -1.3246 -10.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 -0.5421 -10.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7110 0.9446 -10.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2416 -0.6603 -9.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0863 0.3940 -8.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 1.9988 -9.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9383 1.3082 -11.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4689 -0.2967 -10.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7073 1.2442 -11.4062 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC01890966 $$$$ ZINC01890972 -OEChem-08230709463D 61 65 0 0 0 0 0 0 0999 V2000 6.5047 -4.6781 -3.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6308 -4.1783 -2.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5297 -3.6196 -1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3025 -3.5608 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 -4.0653 -1.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 -4.6193 -2.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1923 -2.9521 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -1.5171 0.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 -0.5345 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2855 -0.5895 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0233 0.5713 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3926 1.8011 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 1.8757 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2589 0.7104 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8090 0.4393 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6654 -0.9545 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -1.5135 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 -0.7163 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4169 0.6732 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 1.2503 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 1.5251 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 2.7316 -0.1207 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 1.7786 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 2.9759 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2853 3.7736 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 3.3869 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4074 2.1980 0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 1.3899 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2808 0.2205 1.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4749 -0.1137 2.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 -1.4534 2.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 -1.8112 3.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3771 -3.1308 4.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3290 -3.7241 4.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5837 -5.1150 -4.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5896 -4.2246 -3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4096 -3.2294 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2192 -4.0233 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3977 -5.0102 -3.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1274 -3.1020 0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3778 -3.4296 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7867 -1.5424 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1021 0.5227 0.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9816 2.7039 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5273 2.8348 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2728 -2.5839 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 -1.1603 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7933 2.3210 -0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 0.0003 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 3.2824 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2894 4.7036 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 4.0155 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 1.8992 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6900 0.6624 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 -0.1904 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0702 -2.2295 2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4546 -1.3768 3.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7789 -1.0351 4.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3945 -1.8879 2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3751 -3.6469 5.0465 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 16 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC01890972 $$$$ ZINC01894918 -OEChem-08230709463D 59 63 0 0 0 0 0 0 0999 V2000 9.2840 5.8184 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4089 4.4304 -0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3110 3.6265 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0270 4.1993 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9026 5.6109 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0577 6.4095 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6166 6.1824 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5384 5.3435 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 3.9640 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 3.4350 -0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5289 3.0554 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 3.8431 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 3.1729 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 1.7744 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 1.7650 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 1.0746 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6296 1.7735 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 3.1672 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 3.8696 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 3.1824 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 3.8739 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9444 3.9074 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4861 4.2126 -1.6369 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.0574 5.0986 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6316 5.4222 -2.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9370 6.1583 -2.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1235 5.4496 -2.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3215 6.1167 -2.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3360 7.5110 -2.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1354 8.2202 -2.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9441 7.5400 -2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6156 8.2326 -2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6250 9.4455 -2.1573 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1718 6.4333 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3929 3.9856 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4255 2.5526 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9738 7.4862 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 7.2544 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 5.7494 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 2.4216 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 2.4312 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 1.2418 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 -0.0053 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5686 1.2401 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 4.9495 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 4.9538 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6935 3.3081 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 4.8586 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7621 4.4743 -0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8878 6.0248 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9269 6.0464 -3.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8012 4.4960 -3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1113 4.3714 -2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2465 5.5621 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1395 9.2987 -2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0147 8.0873 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7721 7.5454 -2.1509 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC01894918 $$$$ ZINC01895840 -OEChem-08230709463D 60 62 0 1 0 0 0 0 0999 V2000 1.2658 14.4810 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 13.0551 0.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1683 12.5605 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1484 11.0886 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1325 9.9148 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 8.4829 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 7.7678 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2937 6.3915 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 5.7104 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1239 6.4244 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 7.8008 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 4.2294 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 3.5487 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 2.1830 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4655 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 2.1500 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2555 3.5158 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.5961 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9927 -2.2755 -0.0007 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3354 -2.5207 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3006 -3.0581 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9915 -4.5522 0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2994 -5.3347 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9949 -6.8063 0.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -7.5861 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6365 -8.9349 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 -9.5062 0.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5164 -8.7276 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 -7.3776 1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3177 -2.6434 -1.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0990 -1.7930 -2.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 14.8823 -0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 14.8721 0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 14.7764 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6957 12.9219 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 12.9117 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 8.2947 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 5.8385 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 5.8968 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0339 8.3531 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0909 4.1025 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 1.6569 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 1.5985 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1974 4.0442 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 -0.5453 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 -0.5150 -0.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 -2.7276 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 -2.8817 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 -4.8827 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 -4.7286 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8307 -5.0042 1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9200 -5.1583 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0813 -7.1406 -1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5739 -9.5431 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2182 -10.5608 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 -9.1739 2.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 -6.7693 2.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 -3.9160 -1.5294 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC01895840 $$$$ ZINC01895852 -OEChem-08230709463D 64 66 0 1 0 0 0 0 0999 V2000 2.3206 19.4082 0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 18.6163 1.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6988 17.2677 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 16.7111 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7784 17.5041 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4962 18.8516 -0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1764 15.2409 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8661 14.4598 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1727 12.9672 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 12.1862 0.0659 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2214 12.4215 0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1623 10.6859 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 9.9147 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1908 10.5068 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 8.4452 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3149 7.7277 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 6.3620 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 5.6813 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 6.3949 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1089 7.7607 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 4.2003 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 3.5192 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1826 2.1429 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4278 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 2.1099 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 3.4863 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 -1.1779 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -2.6498 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 -3.1794 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 -4.7092 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7905 -5.2308 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1575 -5.9980 -0.8567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 12.5692 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 11.7285 -2.0480 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 20.4618 0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2850 19.0512 2.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7781 16.6490 2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9199 17.0701 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 19.4703 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 14.9000 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7799 15.0749 -0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3176 14.8008 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2626 14.6258 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 12.6263 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7762 12.8013 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 10.4463 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 10.4361 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 8.2537 0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 5.8081 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 5.8664 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 8.3122 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 4.0722 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1252 1.6160 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 1.5576 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 4.0138 0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5481 -3.0013 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 -3.0109 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9076 -2.8278 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 -2.8183 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 -5.0317 -0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8495 -5.0703 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4754 -4.9185 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2000 13.8444 -1.4232 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC01895852 $$$$ ZINC01895862 -OEChem-08230709463D 63 66 0 1 0 0 0 0 0999 V2000 22.8643 -8.3874 -1.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2044 -7.9291 -2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1489 -7.0459 -1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7536 -6.6206 -0.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4172 -7.0745 0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 22.4690 -7.9621 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 19.6033 -5.6575 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2959 -6.4407 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1279 -5.4629 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8205 -6.2462 -0.1903 C 0 0 2 0 0 0 0 0 0 0 0 0 15.7162 -6.9268 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6415 -5.2713 -0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3490 -6.0462 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3690 -7.2589 -0.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0645 -5.3325 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8630 -6.0517 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6702 -5.3865 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6483 -3.9901 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8454 -3.2710 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0404 -3.9324 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3540 -3.2710 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3318 -1.8749 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1342 -1.2077 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9340 -1.9265 -0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9578 -3.3253 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1569 -3.9897 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 -1.2310 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6561 -0.6609 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 0.0345 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -0.6807 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3796 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 2.0947 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 1.4319 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8384 -7.0368 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9947 -6.8407 1.9349 O 0 0 0 0 0 0 0 0 0 0 0 0 23.6885 -9.0779 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 22.5132 -8.2613 -3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 20.6333 -6.6879 -2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1112 -6.7388 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 22.9844 -8.3204 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5546 -5.0179 -1.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7513 -5.0424 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3446 -7.0803 0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1478 -7.0558 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0792 -4.8233 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2760 -4.8478 0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6765 -4.6907 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6982 -4.6491 0.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8794 -7.1315 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7433 -5.9407 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8264 -2.1912 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9660 -3.3760 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2585 -1.3203 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1173 -0.1279 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 -3.8814 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1755 -5.0695 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 -1.7606 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 -0.5554 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 1.9041 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 3.1744 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3013 1.9912 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7916 -7.9589 1.2994 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC01895862 $$$$ ZINC01895865 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 -2.8631 25.8086 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 25.0268 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 23.6706 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 23.0962 -0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2746 23.8790 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0250 25.2342 0.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6179 21.6178 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 20.8674 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 19.3664 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2308 18.6159 0.1054 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5958 18.8759 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 17.1088 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1815 16.3692 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 16.9868 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 14.8998 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 14.2116 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0659 12.8459 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 12.1357 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 12.8201 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 14.1858 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 10.6551 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 9.9447 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 8.5738 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0917 7.8866 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1120 8.5996 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 9.9705 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0765 6.4547 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 5.2808 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0489 3.8489 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 3.1599 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1774 1.7808 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2260 1.7507 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 3.1349 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3916 1.0519 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 19.0017 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2851 18.1578 2.2143 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 26.8680 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 25.4756 -2.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2541 23.0599 -2.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 23.4310 1.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9601 25.8449 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 21.2734 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2171 21.4275 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 21.2118 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6899 21.0576 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 19.0220 -0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1588 19.1761 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 16.8652 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 16.8356 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9837 14.7604 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 12.3147 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2828 12.2691 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 14.7147 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2636 10.4755 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2401 8.0247 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 8.0703 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 10.5212 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 3.7072 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1176 1.2495 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1925 3.6608 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 0.8449 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2086 20.2828 1.6127 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC01895865 $$$$ ZINC01896339 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 -7.4610 1.0663 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5988 0.5635 -1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4886 1.2826 -1.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6876 0.8186 -2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0239 -0.3763 -3.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1432 -1.0911 -3.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9258 -0.6192 -2.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 -2.5746 -3.9533 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2362 -0.8469 -4.6116 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 -1.0053 -4.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3852 -0.6488 -3.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0757 -1.6254 -5.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 -1.8189 -5.0311 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2549 -0.8692 -4.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -2.3165 -6.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3429 -1.2422 -7.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 -0.1522 -7.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 -2.8325 -3.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0189 -4.1157 -4.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -5.0678 -3.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -4.7400 -1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 -3.4240 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2279 -2.4565 -2.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1738 -1.1403 -2.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -0.8131 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 -1.7643 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -3.0483 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 1.5838 -3.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 1.7047 -2.5714 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4569 2.1490 -4.5519 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3235 2.9965 -4.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 4.3486 -5.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 4.1213 -6.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2528 3.4110 -7.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4027 4.3613 -8.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 5.7644 -8.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4213 5.4772 -7.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0657 3.2893 -5.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5443 1.9286 -5.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2431 1.7118 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9162 0.2198 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8475 1.6308 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2386 2.2042 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7974 -1.1759 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 -1.0605 -5.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4982 -2.5919 -5.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0715 -0.9697 -6.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 -2.5549 -5.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 -3.2097 -6.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -4.4009 -5.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -6.0800 -3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6278 -5.4877 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 -0.3926 -3.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8687 0.1990 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 -1.4782 0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -3.7748 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7721 2.5160 -5.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6649 3.1478 -4.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3260 4.8720 -4.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0424 4.9480 -5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1976 3.2262 -7.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 2.4702 -7.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2901 4.1054 -9.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 4.3246 -9.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0754 6.4422 -8.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 6.1716 -8.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4746 5.4043 -7.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 6.2522 -6.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7994 3.1415 -6.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5329 3.8108 -5.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 1.3639 -6.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3513 1.3751 -5.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -1.4962 -8.3894 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 73 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 39 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 37 1 0 0 0 0 33 34 1 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC01896339 $$$$ ZINC01900159 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 4.4170 10.7549 2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 11.2524 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6107 10.4421 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9152 10.8987 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3074 12.1764 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 12.7051 -2.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 13.9383 -2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 14.6797 -0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8247 14.1949 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 12.9272 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1075 12.4319 1.2056 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 14.6512 -3.4729 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 10.0749 -2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9649 9.7812 -3.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8684 9.0074 -4.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 8.5323 -4.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4956 8.8245 -3.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 9.5924 -2.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2670 9.1171 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5863 8.9336 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8346 7.4419 -0.0137 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3913 7.1435 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 6.8383 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 7.9072 0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 5.5238 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 4.7005 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 5.0768 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 3.5480 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 3.0943 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 1.5884 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 0.9442 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5807 7.0427 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 6.9800 -2.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 6.6198 -3.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 6.3094 -3.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6127 6.3676 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9267 6.7343 -1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6226 5.9486 -4.6743 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8765 5.9103 -5.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 11.0662 2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 11.1719 3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 9.6668 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 12.1386 -3.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6771 15.6543 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 14.7826 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9261 10.1555 -2.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7555 8.7754 -4.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5660 7.9309 -5.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5374 8.4503 -4.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6875 9.8195 -2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 9.7074 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 7.8149 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2476 5.4646 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2646 5.4550 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2039 3.1603 0.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 3.1698 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 3.4820 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 3.4725 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 7.2167 -2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0816 6.5756 -4.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6641 6.1268 -2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4420 6.7797 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5310 5.6083 -6.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0607 5.1937 -5.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4686 6.8995 -6.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 66 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC01900159 $$$$ ZINC01900160 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -1.0641 4.6441 -2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 4.1225 -2.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 2.9834 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1381 2.4987 -1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0559 3.1916 -2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 2.7706 -2.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2431 3.4612 -3.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8097 4.5822 -4.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5232 5.0170 -3.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6121 4.3299 -3.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 4.7408 -3.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0391 2.8919 -3.5342 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 1.3047 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 0.0562 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3877 -1.0525 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3265 -0.9309 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8800 0.3029 0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4985 1.4205 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 2.3050 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 1.6086 -1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7452 1.5821 1.1844 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8326 2.3139 0.6815 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 1.3746 2.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5415 0.7163 2.7708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 1.9604 3.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7306 1.5784 4.9329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6092 2.1732 6.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0484 1.7969 7.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 1.1223 7.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 1.6288 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6325 2.9319 0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 3.4303 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 2.6256 -0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7299 1.3202 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4404 0.8248 -0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 3.1152 -0.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4175 4.4676 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 4.1729 -2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 5.7240 -2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 4.4128 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7335 1.9032 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5052 5.1141 -4.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 5.8871 -4.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2724 -0.0409 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9597 -2.0184 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6289 -1.8028 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6121 0.3912 1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 2.3829 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5491 1.4473 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 2.7622 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 3.0461 3.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 1.5707 3.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 0.4928 5.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 1.9681 5.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 3.2588 5.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 1.7835 5.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8121 3.5593 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1080 4.4469 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5476 0.6920 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 -0.1912 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 5.1304 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 4.5727 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4737 4.7314 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 2.2113 8.5033 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 19 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 32 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 66 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC01900160 $$$$ ZINC01903292 -OEChem-08230709463D 72 77 0 0 0 0 0 0 0999 V2000 3.5690 14.2519 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 13.5065 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 12.0494 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0952 11.6784 1.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 10.3433 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4878 9.3744 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0135 9.7495 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 11.0856 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4258 8.0603 1.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 7.1180 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7659 5.7223 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 5.5470 2.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0729 4.2893 2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4954 3.1999 2.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 1.8785 2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 0.8518 1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3497 1.0949 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4696 2.3623 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0470 3.4492 0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 4.7055 0.3766 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 14.0965 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 13.2651 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 13.8037 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 15.1795 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 16.0113 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 15.4680 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 15.7116 0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5927 14.7951 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8902 15.5616 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 16.9534 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0223 17.6644 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2344 16.9518 0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4724 17.6144 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6227 16.8894 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5883 15.4974 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4064 14.8232 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1969 15.5366 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0208 14.9013 0.3211 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3857 13.6666 -1.5652 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 12.8870 -2.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 13.0170 -4.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6152 13.5781 -4.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5719 13.8252 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6187 15.3059 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1471 14.1557 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7392 12.4331 2.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 10.0541 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 8.9974 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4765 11.3779 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 7.3186 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3427 7.2082 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 6.4047 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6484 4.1350 3.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9615 1.6779 3.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7131 -0.1642 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6800 0.2636 -0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8925 2.5329 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 12.1940 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9389 13.1541 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 17.0826 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 16.1151 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5695 14.1314 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 14.2055 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9086 17.4695 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0147 18.7434 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5118 18.6928 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5744 17.3998 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5147 14.9448 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3975 13.7442 0.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 11.8319 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1868 13.3795 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8145 12.5095 -5.0564 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 21 1 0 0 0 0 2 39 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 38 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 36 2 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 41 42 2 0 0 0 0 41 72 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC01903292 $$$$ ZINC01906721 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 4.8119 1.6586 -1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0008 0.7125 -1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 0.6964 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 0.6699 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 1.7450 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 1.2810 0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -0.4332 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 -2.1144 -0.0257 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 -2.9476 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 -4.4401 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 -4.8957 -0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 -5.2687 -0.0191 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5002 -6.6454 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 -7.3244 -0.0415 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 -8.6430 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 -9.2935 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -7.9125 -0.0165 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -10.7730 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 -11.2728 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 -11.8175 1.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1121 -12.2848 3.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 -12.2100 4.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 -11.6536 3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 -11.1736 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 -10.6218 1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4345 -10.5470 2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4927 -11.0151 3.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 -11.5597 4.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6045 3.1973 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7449 3.6494 1.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 4.9469 1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3270 5.7664 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 7.0867 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8420 7.5880 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6283 6.7717 2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 5.4525 2.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1304 2.4271 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 1.6701 -2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -0.0560 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 1.5902 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -0.1894 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 -2.6633 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 -2.6541 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5910 -4.9043 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 -9.1919 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 -10.9580 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0405 -11.2966 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 -11.8887 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9949 -12.7126 3.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 -12.5759 5.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -10.2557 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3171 -10.1188 1.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4199 -10.9441 4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4588 -11.9183 5.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5541 3.3125 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 3.7876 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 5.3739 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 7.7263 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 8.6192 2.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7484 7.1659 3.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 4.8152 3.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 30 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC01906721 $$$$ ZINC01909133 -OEChem-08230709463D 61 64 0 1 0 0 0 0 0999 V2000 1.6967 5.9088 2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 6.4872 2.3747 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0791 6.9436 1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 7.5297 3.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8535 7.1807 4.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 8.1357 5.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5574 9.4432 5.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 9.7896 4.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0118 8.8322 3.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 10.3831 6.4288 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 9.9550 7.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 11.1243 8.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2702 11.9179 8.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 12.9936 9.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 13.2691 10.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 12.4721 10.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 11.3998 9.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6216 5.3833 2.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 5.4378 3.9005 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8554 4.3356 1.9989 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 3.3600 2.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9572 3.0229 3.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 2.0599 4.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6377 1.4317 3.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 1.7688 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 2.7271 1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 3.0897 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 2.2723 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5091 1.4353 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 0.6885 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8211 0.7752 -1.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0871 1.6078 -2.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9574 2.3645 -2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 3.2582 -2.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5876 3.9908 -2.3973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 5.1548 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 6.7072 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 5.4523 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 6.1615 4.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 7.8636 6.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2072 10.8069 3.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3505 9.1014 2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 9.1750 8.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 9.5627 7.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 11.6999 8.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 13.6164 9.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 14.1073 11.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8176 12.6874 10.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 10.7771 9.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3761 4.2579 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 3.5136 4.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 1.7974 5.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 0.6795 3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 1.2796 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1318 4.1496 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 2.8835 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 1.3630 1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1025 0.0352 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 0.1897 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 1.6748 -3.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 3.2607 -4.2117 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 18 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC01909133 $$$$ ZINC01910736 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 2.6710 -1.8585 -2.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0475 -2.6895 -1.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9132 -2.2602 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4023 -1.0001 -1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0226 -0.1713 -2.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1598 -0.5986 -3.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8345 -0.5322 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4464 0.1976 0.4137 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1395 1.6282 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 1.8152 -0.0034 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5497 1.3573 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6591 3.2867 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4649 4.0810 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7599 5.4281 1.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2448 5.9906 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 5.1857 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 3.8390 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 7.4371 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7778 7.8680 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0799 9.2237 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 10.1632 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 9.7699 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 8.3930 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 8.0018 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5179 8.9489 1.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 10.3041 1.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0013 10.7195 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 1.1511 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 1.7794 1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4564 1.1153 2.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -0.3824 1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1759 -1.0107 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3152 -0.3466 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3719 -0.4470 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5249 -1.6499 1.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 0.3196 2.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 1.5310 2.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5574 -2.1938 -3.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 -3.6740 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -2.9094 -0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6208 0.8116 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 0.0505 -3.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -1.3940 -0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4097 0.1251 -1.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 2.0917 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3517 2.0958 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 3.6451 1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 6.0464 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 5.6158 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2859 3.2146 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 7.1436 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0379 9.5374 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 11.2114 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1071 6.9549 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4784 8.6451 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9190 11.0356 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2338 11.7733 0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 1.2974 2.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0579 1.6331 0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 2.8464 1.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 1.2616 3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4503 1.5629 2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1842 -0.8556 2.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0332 -0.5287 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -0.8644 2.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2575 -2.0777 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3213 -0.7942 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 -0.4929 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 -0.3344 4.0080 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC01910736 $$$$ ZINC01910739 -OEChem-08230709463D 69 72 0 0 0 0 0 0 0999 V2000 6.1246 -7.8743 6.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 -8.4727 5.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 -8.9176 6.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1332 -9.6794 4.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1080 -7.4732 5.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7379 -6.9760 3.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8469 -7.3631 3.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0620 -5.9350 3.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 -5.5670 2.0169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -4.5577 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 -3.8632 1.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 -2.8329 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -2.4998 -0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8314 -3.1934 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2511 -4.2192 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5163 -4.9726 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 -6.2998 -0.7563 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 -6.4272 -2.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4211 -6.6245 -3.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0073 -5.5291 -3.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9075 -5.7103 -4.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2139 -6.9865 -5.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6233 -8.0817 -4.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7271 -7.9007 -3.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5368 -7.4035 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3911 -8.5006 -0.5699 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1162 -7.2763 1.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1229 -6.1998 1.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 -2.0898 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5083 -2.7720 1.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 -2.0818 1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 -0.7201 1.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 0.0127 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6796 -0.6749 1.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 0.0578 0.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 1.4190 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6260 2.0971 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 1.4184 1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 -7.0147 6.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6585 -8.6246 6.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7444 -7.5574 5.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -9.3438 6.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4832 -9.6678 7.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -8.0579 7.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7530 -9.3625 4.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6671 -10.4297 5.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2032 -10.1057 4.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 -5.0559 3.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 -6.3418 2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -4.1225 2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -1.6991 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4111 -2.9345 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0853 -4.4240 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1154 -5.0786 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7729 -7.2846 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8628 -5.5219 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 -4.5318 -3.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3686 -4.8546 -5.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9143 -7.1279 -6.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8624 -9.0788 -4.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2657 -8.7564 -3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 -3.8519 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5657 -2.6347 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6095 -0.2032 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7665 -0.4548 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 1.9808 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 3.1770 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 1.9570 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6303 -8.3563 1.9153 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 69 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC01910739 $$$$ ZINC01910743 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 3.1769 0.5564 5.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 1.2811 4.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 2.1973 3.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2749 2.3891 4.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 1.6685 5.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0339 0.7485 6.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2382 3.3882 4.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 2.7640 3.1441 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 2.9240 1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2251 4.0827 1.1659 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2771 3.9095 1.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7786 5.3710 1.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 5.7968 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 6.9783 2.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 7.7372 2.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 7.3008 3.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6766 6.1202 2.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 9.0056 3.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 9.7638 4.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0124 10.9441 4.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2899 11.3807 4.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 10.6307 4.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7963 9.4372 3.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 11.1010 3.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5116 10.3494 3.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8099 10.7944 3.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 11.9783 3.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3087 12.7255 4.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 12.2928 4.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 4.1768 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 5.4089 -0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5886 5.5030 -2.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 4.2460 -3.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 3.0139 -2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 2.9198 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 2.0426 3.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3859 1.4368 2.7509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 1.9887 5.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 2.6728 5.8049 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 -0.1597 5.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2624 1.1313 3.6386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 2.7635 2.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 1.8215 6.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 0.1825 7.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 3.7156 4.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 4.2479 3.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 3.1360 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 2.0055 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2274 5.2058 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9627 7.3118 2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9749 7.8851 3.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6955 5.7811 2.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4400 9.4276 4.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 11.5284 5.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 12.3050 5.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 8.8507 2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2024 9.4224 2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 10.2150 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2268 12.3207 3.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6255 13.6490 4.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3043 12.8772 5.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 4.2616 -0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8371 5.3242 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3712 6.3045 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 5.5878 -2.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 6.3808 -2.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0228 4.3130 -4.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 4.1612 -2.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 3.0986 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 2.1183 -3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 2.0420 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 2.8350 -0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0458 1.1813 5.4374 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 56 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 73 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC01910743 $$$$ ZINC01910748 -OEChem-08230709463D 66 69 0 1 0 0 0 0 0999 V2000 8.9463 -4.4366 -6.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0890 -5.1882 -5.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 -5.5393 -4.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7175 -5.1392 -5.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 -4.3925 -6.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6891 -4.0369 -7.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 -5.5223 -4.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2225 -4.4417 -3.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -4.8141 -2.6233 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2004 -5.5028 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 -4.4752 -0.2402 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3535 -3.8869 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 -3.5625 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0477 -4.0872 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9509 -3.2554 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0854 -1.8953 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 -1.3622 -0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -2.2050 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 0.0984 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 0.9411 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5192 2.2989 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7551 2.8236 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8522 1.9917 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 0.6323 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7235 -5.1997 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0595 -4.1758 2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 -4.9003 3.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4780 -5.8733 3.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 -6.8972 2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 -6.1727 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 -4.5232 -3.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -4.7632 -2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6420 -3.9050 -4.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 -3.7466 -5.1515 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8170 -4.1620 -7.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0712 -5.5007 -5.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0861 -6.1265 -3.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -4.0836 -6.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5776 -3.4501 -8.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 -6.4739 -3.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 -5.6178 -5.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0417 -3.4901 -3.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0824 -4.3462 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 -6.1996 -1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 -6.0506 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9389 -5.1503 0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 -3.6702 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -1.2460 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3939 -1.7964 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 0.5326 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 2.9525 -0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8639 3.8866 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8149 2.4066 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 -0.0163 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8283 -5.7520 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9547 -3.6234 1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2264 -3.4826 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4134 -5.4527 3.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5480 -4.1709 4.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6554 -6.3895 4.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3731 -5.3210 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2467 -7.4496 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9750 -7.5904 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 -6.9021 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7880 -5.6203 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -3.5242 -4.8536 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 49 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC01910748 $$$$ ZINC01910906 -OEChem-08230709463D 74 78 0 0 0 0 0 0 0999 V2000 -4.0331 -0.4608 0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2593 -0.0080 -0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 0.3941 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 0.8454 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1134 1.2539 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 1.2128 0.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 0.7560 1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4938 0.3532 1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 1.6265 0.8855 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 1.7717 2.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 3.2352 2.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7352 4.1633 1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 5.5058 2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 5.9200 3.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3777 4.9918 3.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 3.6494 3.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 1.8909 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 1.7292 -1.2816 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 2.3777 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5280 2.6281 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 3.0828 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6952 3.2931 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 3.0462 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 2.5823 -0.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2623 3.2710 -1.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2223 2.5663 -2.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1767 4.2571 -1.6517 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3542 4.9804 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5310 4.4069 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5539 3.0641 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6358 2.5371 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6898 3.3549 1.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6643 4.6989 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5850 5.2248 0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9571 4.5905 -2.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0119 5.4838 -2.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7843 5.8080 -3.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4996 5.2503 -4.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4428 4.3619 -5.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6730 4.0323 -4.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2571 5.5744 -6.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3292 6.4953 -5.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0265 -0.7510 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5419 -1.3187 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 0.3420 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5637 0.8769 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7408 1.6055 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 0.7196 2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 0.0021 2.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 1.3087 2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6680 1.2842 2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 3.8397 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 6.2309 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 6.9693 3.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 5.3155 4.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 2.9242 4.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 2.4660 2.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1099 3.2745 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 3.6488 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7195 2.3856 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5348 6.0350 -0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4544 4.8786 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7284 2.4261 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6559 1.4870 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5334 2.9439 2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4878 5.3379 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5651 6.2748 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2307 5.9217 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6075 6.4993 -3.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2217 3.9282 -6.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8505 3.3404 -4.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0242 6.0825 -5.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8514 6.6669 -6.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9296 7.4391 -5.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 15 2 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 41 42 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 M END > ZINC01910906 $$$$ ZINC01911076 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 7.8784 8.3840 6.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 7.6186 5.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5713 7.4412 6.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 6.7395 5.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 6.2123 4.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1784 6.3876 3.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1337 7.0948 4.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9374 5.4999 3.6757 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 4.9436 2.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1441 4.9739 1.8138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 4.2880 2.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9729 4.4905 3.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6841 5.2658 4.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 5.6361 5.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 3.9387 3.1554 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.6083 3.6042 0.8868 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 3.1104 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0533 1.7642 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 1.2761 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 2.1445 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9293 3.4829 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3368 3.9675 0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6409 5.4293 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 -0.1570 0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -0.9298 1.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 -0.6069 0.5687 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0967 -1.9429 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1730 -2.9426 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 -4.2592 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 -4.5846 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 -3.5870 1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 -2.2694 1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 -5.8818 1.6929 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0054 -6.8569 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5110 -8.2270 1.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 -8.7291 3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -9.9837 3.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4385 -10.7407 2.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6651 -10.2410 1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2016 -8.9840 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4437 7.6958 7.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5543 8.8764 5.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3941 9.1334 7.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3384 7.8515 7.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 6.6007 6.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4163 5.9745 2.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1190 7.2346 4.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3266 3.4666 0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 1.0965 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2032 1.7693 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6973 4.1533 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 5.5879 -1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2632 6.0151 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4112 5.7421 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4822 -0.0052 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2167 -2.6900 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 -5.0364 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5893 -3.8410 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 -1.4928 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7822 -6.8289 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 -6.6377 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 -8.1394 3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 -10.3740 4.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8012 -11.7225 2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 -10.8324 0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 -8.5936 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC01911076 $$$$ ZINC01913266 -OEChem-08230709463D 71 76 0 1 0 0 0 0 0999 V2000 6.1086 0.8936 -2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 2.1417 -3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 3.2059 -2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6510 3.0214 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1366 1.7579 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 0.7037 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 4.1570 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 5.2298 -0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 3.9893 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 3.8958 2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 3.7344 3.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 3.6680 3.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 3.7634 1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 3.9270 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 4.0228 -0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 4.0686 -0.5685 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6786 4.6163 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 4.7732 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 6.2132 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 7.1774 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 8.4972 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 8.8565 -1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 7.8880 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 6.5687 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 10.1549 -1.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 11.0978 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 12.4961 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 13.4627 -0.5951 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2173 14.1602 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 14.1574 -2.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 14.9659 -3.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7749 15.7834 -2.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5434 15.7963 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 14.9843 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 14.7614 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 13.8132 0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 13.4040 1.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 13.9296 3.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2567 14.8666 3.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4085 15.2841 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 2.6647 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 1.7225 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2872 0.0637 -3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 2.2830 -3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8064 4.1795 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 1.6074 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 -0.2731 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 3.9468 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 3.6586 4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 3.5405 4.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2264 3.7111 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 4.0593 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 4.2777 -2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 4.7292 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 6.8978 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 9.2493 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 8.1651 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 5.8143 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 11.0935 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 10.8249 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 12.5003 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 12.7689 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 13.5243 -3.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 14.9627 -4.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 16.4127 -2.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 16.4343 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4272 12.6745 1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7896 13.6082 4.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 15.2706 4.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 16.0140 2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 2.4610 -0.7471 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 36 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 41 42 2 0 0 0 0 41 71 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC01913266 $$$$ ZINC01914951 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 1.0923 2.0857 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 1.3585 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 -0.0208 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 -0.6817 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 0.0569 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 1.4358 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -2.1623 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -3.0141 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -4.2585 0.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -4.2639 -0.6571 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -2.9721 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 -2.5190 -2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -2.9818 -3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 -2.5507 -4.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -1.6703 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -1.2121 -3.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -1.6307 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -5.4542 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -5.8980 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -7.2099 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -7.6537 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -8.9657 -2.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 -9.4095 -1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0308 -10.7214 -2.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4619 -11.1653 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7536 -12.4575 -3.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9039 -12.9708 -3.8051 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -2.5779 2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 -1.4111 2.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 -1.0072 4.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 -1.7641 4.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -2.9258 4.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 -3.3363 3.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 3.1652 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 1.8714 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.5875 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -0.4494 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 2.0089 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 -3.6726 -3.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.9046 -5.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -1.3389 -5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 -0.5249 -3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -1.2718 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -6.2574 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -5.2203 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -5.1308 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 -6.0466 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -7.9771 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -7.0613 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -6.8866 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 -7.8024 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 -9.7328 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 -8.8170 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 -8.6424 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -9.5582 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3322 -11.4886 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9207 -10.5728 -3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1605 -10.3981 -2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5720 -11.3139 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 -0.8219 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -0.1008 4.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -1.4466 5.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -3.5129 4.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -4.2433 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9572 -13.0382 -2.9909 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 65 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC01914951 $$$$ ZINC01914954 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 1.0923 2.0857 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 1.3585 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 -0.0208 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 -0.6817 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 0.0569 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 1.4358 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -2.1623 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -3.0141 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -4.2585 0.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -4.2639 -0.6571 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -2.9721 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 -2.5190 -2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -2.9818 -3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 -2.5507 -4.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -1.6703 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -1.2121 -3.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -1.6307 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -5.4542 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -5.8980 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -7.2099 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -7.6537 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -8.9657 -2.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 -9.4095 -1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0112 -10.6348 -2.6591 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3296 -11.1391 -2.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5104 -12.4268 -3.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6034 -12.8674 -3.8635 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -2.5779 2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 -1.4111 2.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 -1.0072 4.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 -1.7641 4.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -2.9258 4.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 -3.3363 3.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 3.1652 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 1.8714 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.5875 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -0.4494 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 2.0089 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 -3.6726 -3.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.9046 -5.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -1.3389 -5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 -0.5249 -3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -1.2718 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -6.2574 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -5.2203 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -5.1308 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 -6.0466 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -7.9771 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -7.0613 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -6.8866 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 -7.8024 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 -9.7328 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 -8.8170 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 -8.6424 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -9.5582 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0612 -10.4079 -2.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4727 -11.3237 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 -0.8219 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -0.1008 4.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -1.4466 5.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -3.5129 4.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -4.2433 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6791 -13.0841 -3.1370 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC01914954 $$$$ ZINC01914963 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 1.0923 2.0857 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 1.3585 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 -0.0208 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 -0.6817 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 0.0569 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 1.4358 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -2.1623 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -3.0141 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -4.2585 0.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -4.2639 -0.6571 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -2.9721 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 -2.5190 -2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -2.9818 -3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 -2.5507 -4.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -1.6703 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -1.2121 -3.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -1.6307 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -5.4542 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -5.8980 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -7.2099 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -7.6537 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -8.9657 -2.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 -9.4095 -1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0857 -10.9650 -2.8426 S 0 0 0 0 0 0 0 0 0 0 0 0 8.7965 -11.3492 -2.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2195 -12.6362 -3.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4463 -13.2330 -3.7489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -2.5779 2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 -1.4111 2.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 -1.0072 4.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 -1.7641 4.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -2.9258 4.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 -3.3363 3.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 3.1652 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 1.8714 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.5875 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -0.4494 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 2.0089 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 -3.6726 -3.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.9046 -5.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -1.3389 -5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 -0.5249 -3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -1.2718 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -6.2574 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -5.2203 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -5.1308 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 -6.0466 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -7.9771 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -7.0613 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -6.8866 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 -7.8024 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 -9.7328 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 -8.8170 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 -8.6424 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -9.5582 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4517 -10.5413 -2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8632 -11.4571 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 -0.8219 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -0.1008 4.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -1.4466 5.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -3.5129 4.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -4.2433 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4553 -13.1195 -2.8356 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC01914963 $$$$ ZINC01914969 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 9.3973 -13.1030 -6.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6334 -13.4848 -5.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4541 -12.8269 -5.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0329 -11.7750 -6.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8046 -11.3982 -7.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9847 -12.0602 -7.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7678 -11.0645 -6.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 -11.6076 -6.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 -10.6690 -5.8383 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 -9.4975 -5.5378 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 -9.7421 -5.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7427 -8.7785 -5.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7991 -9.0924 -4.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8275 -8.1908 -4.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8075 -6.9729 -5.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7603 -6.6530 -5.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 -7.5479 -6.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 -8.2246 -5.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 -8.1920 -3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 -6.8626 -3.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 -6.8300 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 -5.5006 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 -5.4680 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 -4.1387 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -4.1061 2.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8156 -2.7967 2.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 -2.5450 2.8939 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5934 -0.7863 3.3444 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 -1.6730 3.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1196 -12.9970 -6.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7773 -13.6069 -7.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 -14.9018 -7.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -15.5901 -7.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8190 -14.9878 -6.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1343 -13.6954 -5.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3196 -13.6209 -7.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9607 -14.2996 -5.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8586 -13.1259 -4.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4810 -10.5874 -8.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5854 -11.7664 -8.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8135 -10.0407 -4.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6478 -8.4343 -3.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6130 -6.2690 -4.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7508 -5.7007 -6.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9123 -7.2973 -6.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7268 -8.1232 -5.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3509 -7.4022 -5.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 -8.2935 -3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 -9.0144 -3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 -6.7612 -3.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -6.0402 -3.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8733 -6.9315 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 -7.6524 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 -5.3992 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 -4.6782 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -5.5695 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -6.2904 0.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5418 -4.0372 0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -3.3163 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -4.2075 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -4.9285 2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5387 -13.0689 -8.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9699 -15.3771 -8.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2286 -16.6017 -7.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 -15.5299 -5.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6189 -13.2262 -5.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5753 -1.3182 3.2669 N 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 29 1 0 0 0 0 26 27 2 0 0 0 0 27 67 1 0 0 0 0 28 29 2 0 0 0 0 28 67 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC01914969 $$$$ ZINC01935109 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 21.5879 -4.7694 -3.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8035 -4.9856 -2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7575 -3.8797 -1.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9731 -4.0959 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9429 -3.0066 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6750 -3.1783 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7286 -2.1819 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0513 -1.0065 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3272 -0.8347 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2672 -1.8375 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0947 0.0050 -0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7934 -0.3139 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4615 -1.4760 0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7507 0.7736 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4573 0.1880 0.2737 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3989 1.0364 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6092 2.4102 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5546 3.2761 0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2592 2.7805 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0374 1.3960 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1202 0.5292 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7818 0.9286 0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 1.7386 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8142 3.0796 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0949 3.6808 0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2224 4.8908 0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6967 3.8541 0.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1184 4.2352 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 3.9078 -1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1781 4.2749 -2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9699 4.9939 -2.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3695 5.3895 -4.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 6.0899 -4.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 6.4125 -2.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 6.0463 -1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3452 5.3270 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 4.9329 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3331 -5.5573 -3.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9035 -4.7963 -4.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 22.0860 -3.8004 -3.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 21.4880 -4.9587 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3055 -5.9546 -2.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0731 -3.9066 -2.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2556 -2.9107 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6576 -4.0690 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4751 -5.0649 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4246 -4.0928 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7384 -2.3168 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5826 0.0800 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2582 -1.7066 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3681 0.9356 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7803 1.3373 -0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9536 1.4431 0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6121 2.7922 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7221 4.3399 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9657 -0.5368 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 1.2987 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6610 3.3555 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 4.0150 -3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8339 5.1428 -5.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7461 6.3964 -4.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3422 6.9654 -2.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 6.3073 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 5.1796 0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 25 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 27 28 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC01935109 $$$$ ZINC01937006 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 11.6297 -8.4189 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2424 -9.8753 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2219 -10.8510 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8667 -12.1867 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5320 -12.5472 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5529 -11.5718 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9081 -10.2356 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8406 -9.1721 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5523 -9.7905 -0.1199 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4728 -8.9663 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6531 -7.5894 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -6.7484 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 -7.2816 -0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0876 -8.6696 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1868 -9.5052 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0151 -10.8543 -0.1032 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 -11.3371 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1023 -6.3866 -0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 -5.0480 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1194 -4.1579 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9946 -4.6235 -0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 -2.8217 -0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -1.9765 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 -0.6569 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1687 -0.7100 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 -2.3858 -0.0055 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4789 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 2.1620 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2456 3.5419 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2472 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 3.5746 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 2.1948 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 5.7275 0.0330 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9708 6.3507 0.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1386 6.3220 0.0463 O 0 5 0 0 0 0 0 0 0 0 0 0 11.7325 -8.0733 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5784 -8.2937 -0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8583 -7.8364 -0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2645 -10.5695 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6318 -12.9489 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2545 -13.5909 -0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5103 -11.8534 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9376 -8.5469 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9540 -8.5564 0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6511 -7.1769 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7055 -5.6780 -0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 -9.0859 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 -10.9813 0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1466 -10.9712 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 -12.4271 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -6.7997 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 -4.6348 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1918 -2.4506 -0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -0.3539 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 1.6124 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 4.0723 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 4.1303 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 1.6707 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC01937006 $$$$ ZINC01937008 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 11.3248 14.0554 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8982 15.5007 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8508 16.5027 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4595 17.8283 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1155 18.1523 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1632 17.1506 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5546 15.8246 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5163 14.7324 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2117 15.3154 0.0160 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 14.4622 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3725 13.0907 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3049 12.2203 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 12.7181 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 14.1006 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 14.9659 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 16.3098 0.0459 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 16.7558 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8557 11.7917 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 10.4583 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9336 9.5370 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 9.9718 0.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1460 8.2061 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 7.3313 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 6.0111 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 5.3271 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 6.0009 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 7.6931 0.0494 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8441 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 3.1281 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 1.7486 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 1.7810 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 3.1611 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.0541 -0.0158 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4791 -0.1638 -0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 1.6740 -0.0225 O 0 5 0 0 0 0 0 0 0 0 0 0 11.4179 13.7122 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2861 13.9563 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5790 13.4523 0.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9006 16.2497 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2036 18.6110 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8098 19.1880 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1133 17.4037 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6468 14.1105 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6298 14.1195 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3814 12.7055 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4771 11.1542 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 14.4896 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7923 16.3766 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2647 17.8455 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 16.3855 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 12.1775 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0772 10.0725 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0519 7.8596 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 5.6172 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 3.6522 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 1.1928 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 3.7108 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC01937008 $$$$ ZINC01947778 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 -4.1747 13.6700 3.6123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 12.9472 2.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 11.7168 2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 10.5101 2.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4662 9.3808 2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3387 9.4580 1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9768 10.6721 1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7448 11.7968 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 8.3141 1.4141 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4528 8.2756 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 9.2156 0.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0616 6.8815 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7850 6.1629 1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8176 7.0931 1.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 6.8061 2.6419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6689 4.4705 1.8121 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 6.4112 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 5.0480 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 4.5782 0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9572 3.2299 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 2.3318 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7706 2.8063 -0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 4.1557 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2943 0.8856 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 0.0833 -0.1808 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 0.4540 -0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8735 -0.9662 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0225 -1.2547 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 -1.5391 -2.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -1.7985 -3.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2960 -1.7843 -4.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4123 -1.5055 -3.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2755 -1.2405 -2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 1.4051 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 1.6392 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6126 1.6532 2.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 1.8627 3.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 2.0689 4.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0866 2.0606 3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9911 1.8455 2.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2375 13.0046 4.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1363 13.9604 3.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7767 14.5599 3.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6364 13.6126 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7375 12.6568 2.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1044 10.4506 3.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 8.4387 2.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 10.7362 0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 12.7407 0.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7782 7.0319 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 5.2725 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9096 2.8661 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 2.1147 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 4.5229 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 -1.2109 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0628 -1.5697 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 -1.5546 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1708 -2.0160 -4.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 -1.9906 -5.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3912 -1.4944 -4.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1477 -1.0227 -1.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5916 0.9998 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4378 2.3487 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 1.4965 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 1.8689 4.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 2.2363 5.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0528 2.2217 4.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 1.8389 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC01947778 $$$$ ZINC01955277 -OEChem-08230709463D 71 75 0 0 0 0 0 0 0999 V2000 -7.8519 9.0850 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6161 8.0834 1.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5508 6.8850 1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1847 7.6134 1.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3618 7.8260 2.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0493 7.3968 2.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 6.7514 1.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3836 6.5441 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 6.9709 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2251 6.3152 1.7689 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 5.6868 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 5.4056 -0.3215 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 5.3932 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0567 5.8821 2.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 6.4672 2.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 7.0015 3.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 5.8246 3.2925 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 4.7559 0.3209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 3.4664 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3460 2.8801 -1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 1.6035 -1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 0.9016 -1.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 1.4829 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6546 2.7691 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 0.7350 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1871 1.2570 0.1907 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9633 -0.5255 0.6978 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1573 -1.3221 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -2.0825 -0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 -1.5165 -1.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8305 -2.2118 -2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3259 -3.4775 -2.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 -4.0458 -1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 -3.3482 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 -1.0990 0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2422 -0.9569 2.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 0.2089 2.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 0.3413 4.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 -0.6964 5.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -1.8643 4.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -1.9945 3.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6505 8.6048 -0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8872 9.4249 0.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1860 9.9387 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8175 8.5635 2.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5861 7.2249 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3494 6.4049 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3828 6.1715 2.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7456 8.3284 3.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 7.5635 3.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 6.0463 -0.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3417 6.8066 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 5.2039 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 3.4243 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7969 1.1532 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 -0.0957 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 3.2224 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 -2.0252 1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9681 -0.6618 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8542 -0.5294 -0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5199 -1.7676 -2.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6209 -4.0222 -3.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 -5.0347 -1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -3.7922 0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -2.1547 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0917 -0.5727 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5388 1.0179 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 1.2539 4.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 -0.5944 6.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 -2.6750 5.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 -2.9070 2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 50 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > ZINC01955277 $$$$ ZINC01955285 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 9.3981 9.3604 3.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0463 10.0766 3.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 11.2423 2.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9581 9.1088 3.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9300 8.8363 4.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9315 7.9495 3.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9605 7.3317 2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9970 7.6033 1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9900 8.4947 1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9489 6.4314 2.1439 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 5.7734 0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6773 5.8589 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 4.9271 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0686 5.1291 2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9047 6.0922 2.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 6.5146 4.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 4.3902 2.7671 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 4.0964 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 3.4728 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 4.2386 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 3.6258 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5120 2.2494 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 1.4716 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 2.0894 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4471 -0.0023 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5628 -0.6779 0.2772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6523 -0.5970 0.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7485 -1.9935 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8426 -2.6019 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9336 -3.9792 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 -4.7552 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -4.1479 0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 -2.7708 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0319 -6.1112 0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -6.7442 -0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5073 -6.0053 -2.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 -6.6514 -3.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 -8.0331 -3.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4729 -8.7718 -2.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 -8.1307 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1852 10.0604 3.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3821 8.5299 4.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5902 8.9808 2.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 10.4562 4.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1057 11.7525 2.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8559 11.9423 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2609 10.8627 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9079 9.3172 5.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 7.7365 4.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 7.1206 0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 8.7090 1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7706 3.9457 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 5.3157 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3193 4.2256 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 1.7744 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 1.4927 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4529 -0.0575 0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 -1.9979 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7819 -4.4525 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 -4.7525 1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 -2.2982 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5229 -4.9261 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0250 -6.0767 -4.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -8.5362 -4.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 -9.8509 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 -8.7082 -0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC01955285 $$$$ ZINC01955945 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 7.1380 5.5017 -3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1414 4.3971 -2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7256 3.8397 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7290 2.7350 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3345 2.1860 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9205 1.1205 -1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6433 0.6146 -1.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 1.1776 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 2.2514 0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4718 2.7485 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 0.6681 -0.2605 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -0.6546 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -1.3952 -0.7119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0900 -1.2039 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1358 -0.3544 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 -0.8690 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6211 -2.2359 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -3.0852 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -2.5756 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 -2.7535 0.5363 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1198 -3.5621 1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2487 -3.8357 2.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9422 -4.7373 3.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 -5.1970 4.5876 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1808 -4.9717 3.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3702 -4.3004 1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3850 -4.3002 1.2817 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1362 -5.7886 3.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3898 -5.9526 3.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3276 -6.7616 3.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0213 -7.4010 4.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7707 -7.2324 5.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8302 -6.4285 4.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9471 -8.1926 5.5547 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1154 -8.4215 4.8998 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2747 -7.7718 5.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4598 -8.0017 4.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4940 -8.8872 3.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3415 -9.5406 3.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1524 -9.3097 3.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 -3.2354 2.7940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7991 5.0921 -4.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4658 6.3013 -2.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1466 5.8988 -3.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4803 4.8068 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8136 3.5975 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 3.4300 -2.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 4.6392 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 3.1447 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 1.9355 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5968 0.6831 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -0.2180 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 2.6943 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 3.5801 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2582 1.2672 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9584 0.7052 0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2021 -0.2127 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 -4.1448 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5153 -3.2348 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6164 -2.5466 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6299 -5.4511 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3011 -6.8934 3.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5327 -7.7303 6.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8567 -6.2973 5.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2495 -7.0834 6.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3615 -7.4929 4.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4226 -9.0692 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3708 -10.2318 2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2525 -9.8203 3.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 52 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 55 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > ZINC01955945 $$$$ ZINC01956063 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 2.0459 6.0710 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 5.7834 1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2162 5.1648 0.5431 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 3.8507 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 3.1814 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 1.8840 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 1.2511 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0611 1.9164 -0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 3.2122 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 1.2249 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3445 5.8621 0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2761 5.3327 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 7.2677 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 8.0650 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 9.3777 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 9.9082 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7885 9.1146 1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 7.8031 1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7451 11.2330 1.9687 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 11.5324 3.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5403 10.6509 4.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0359 11.4392 5.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3999 10.9889 6.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 12.7406 5.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 12.8836 3.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4154 13.9334 3.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 13.7935 5.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 15.1037 5.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7659 16.1391 6.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2262 15.8710 7.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 14.5622 7.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 13.5257 7.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6188 16.8912 8.2978 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 18.1445 7.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 19.0575 8.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 20.3293 7.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7134 20.6965 6.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7082 19.7905 6.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6788 18.5156 6.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 8.9247 4.1455 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 5.1378 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7127 6.7489 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 6.5313 0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 6.7166 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2166 5.1056 2.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 3.6752 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 1.3632 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 0.2364 -1.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 3.7299 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 0.7066 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8782 1.9637 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8905 0.5042 -2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 7.6527 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4788 9.9958 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 9.5288 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 7.1883 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 11.9468 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9985 15.3128 4.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 17.1580 5.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 14.3539 8.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9332 12.5070 7.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 18.7725 8.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9114 21.0390 7.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7383 21.6928 6.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5088 20.0798 5.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4561 17.8083 6.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 2 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC01956063 $$$$ ZINC01961093 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 -17.3818 7.2702 6.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3649 6.6380 5.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5165 5.6188 5.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0921 5.9454 3.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9732 4.9178 4.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6407 4.2821 3.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.4285 4.6726 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5520 5.7022 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8770 6.3390 2.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0114 7.3496 2.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.6958 7.0385 2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2969 5.7511 2.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0166 5.3881 2.0902 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0268 6.2864 1.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7098 5.8765 1.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7132 6.8207 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0196 8.1801 1.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3109 8.5993 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3272 7.6598 1.8864 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7317 8.0711 2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0555 9.2469 2.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4255 6.4189 1.4275 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4439 7.4416 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0834 6.8111 1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9659 5.6047 1.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9972 7.5879 0.9134 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 7.0080 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5541 5.7608 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 5.1899 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 5.8626 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 7.1064 1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6291 7.6805 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 5.3003 0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 5.9344 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 6.0196 2.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0973 6.6644 3.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 7.2246 2.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 7.1457 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0850 6.4974 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0278 6.4936 6.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8558 7.7711 6.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9862 7.9963 5.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7189 7.4146 4.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7921 5.1684 5.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9905 6.1197 6.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1625 4.8422 6.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1410 4.6111 5.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3293 3.4792 3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9514 4.1745 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3895 6.0093 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0406 4.9800 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4635 4.8251 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2316 8.9060 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5444 9.6535 1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4442 8.1029 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6790 8.0164 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0976 8.5483 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4047 5.2374 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 4.2199 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 7.6275 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7601 8.6506 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2555 5.5825 3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 6.7314 4.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 7.7286 3.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 7.5877 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0803 6.4328 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC01961093 $$$$ ZINC01964336 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -5.1527 15.1727 2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 14.0420 1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 12.8285 2.3494 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 11.7184 2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 10.5071 2.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4674 9.3794 2.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 9.4583 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 10.6719 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 11.7978 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5651 8.3129 1.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4543 8.2745 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 9.2146 0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 6.8805 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 6.1616 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8186 7.0916 1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 6.8044 2.6424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 4.4691 1.8109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 6.4106 0.0054 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 5.0475 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6817 4.5779 0.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9570 3.2297 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0024 2.3314 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7707 2.8057 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 4.1550 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2946 0.8852 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3854 0.0828 -0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 0.4538 -0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8741 -0.9664 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0234 -1.2550 -1.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9079 -1.5396 -2.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -1.7992 -3.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2974 -1.7848 -4.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4135 -1.5058 -3.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2765 -1.2407 -2.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 1.4051 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 1.6394 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 1.6535 2.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 1.8631 3.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 2.0695 4.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0860 2.0611 3.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9908 1.8458 2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8253 16.0983 1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1565 14.9238 1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1612 15.3014 3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1874 14.2909 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 13.9133 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1064 10.4458 3.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7477 8.4364 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 10.7348 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4634 12.7413 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 7.0315 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 5.2724 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 2.8660 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 2.1139 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 4.5220 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8035 -1.2108 0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 -1.5699 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -1.5552 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -2.0168 -4.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 -1.9913 -5.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 -1.4946 -4.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1485 -1.0227 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5919 0.9999 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4379 2.3487 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6458 1.4966 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 1.8693 4.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 2.2370 5.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0521 2.2223 4.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8825 1.8392 1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 15 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > ZINC01964336 $$$$ ZINC01967443 -OEChem-08230709463D 57 60 0 0 0 0 0 0 0999 V2000 0.6700 -0.6745 -3.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -1.0342 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -0.3201 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -0.6798 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 0.0235 1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 1.2795 2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 1.9290 3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 1.3145 3.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 0.0509 3.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -0.5909 2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 1.9680 4.6918 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 3.1861 5.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 3.8926 4.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 3.5223 6.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 2.4560 6.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 1.4665 5.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 0.3832 5.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2744 2.2927 7.2527 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5299 2.2719 6.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2045 2.5231 4.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1901 2.5003 3.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5017 2.2393 4.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8302 1.9945 5.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8493 2.0099 6.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 4.6949 6.9321 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 5.9225 6.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 5.9720 4.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 7.1818 4.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 8.3674 5.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 8.3144 6.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 7.1014 7.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 9.6697 4.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 10.6990 4.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 -1.1832 -3.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 -0.9875 -3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 0.4034 -3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 -0.7212 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -2.1120 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 -0.6331 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 0.7577 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -1.7577 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 -0.3668 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 1.7548 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 2.9117 3.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -0.4297 3.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -1.5738 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 2.7318 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9375 2.6913 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2713 2.2269 3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8555 1.7914 5.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1066 1.8191 7.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 4.6545 7.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 5.0563 4.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 7.2194 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 9.2281 6.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 7.0599 8.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 9.7192 2.9834 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC01967443 $$$$ ZINC01967444 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 0.6700 -0.6745 -3.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 -1.0342 -1.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -0.3201 -0.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 -0.6798 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 0.0235 1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 1.2795 2.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 1.9290 3.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4573 1.3145 3.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8251 0.0509 3.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -0.5909 2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 1.9680 4.6918 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 3.1861 5.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 3.8926 4.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 3.5223 6.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8455 2.4560 6.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 1.4665 5.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8273 0.3832 5.0269 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2744 2.2927 7.2527 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5299 2.2719 6.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2045 2.5231 4.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1901 2.5003 3.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5017 2.2393 4.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8302 1.9945 5.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8493 2.0099 6.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5756 2.2220 3.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 4.6949 6.9321 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 5.9225 6.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 5.9720 4.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 7.1818 4.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 8.3674 5.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 8.3144 6.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 7.1014 7.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4493 9.6697 4.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3964 10.6990 4.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2671 -1.1832 -3.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3704 -0.9875 -3.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 0.4034 -3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 -0.7212 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -2.1120 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6827 -0.6331 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 0.7577 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 -1.7577 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9240 -0.3668 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3117 1.7548 1.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0390 2.9117 3.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -0.4297 3.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -1.5738 1.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 2.7318 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9374 2.6906 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8554 1.7907 5.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1065 1.8184 7.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9947 3.2223 2.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1456 1.9031 2.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3632 1.5280 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 4.6545 7.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3629 5.0563 4.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 7.2194 3.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 9.2281 6.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9958 7.0599 8.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 9.7192 2.9834 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC01967444 $$$$ ZINC01967489 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 6.4336 2.9153 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 1.9222 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9507 2.6870 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 1.6939 0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5353 2.4198 0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4087 1.6868 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 0.4743 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9037 2.3564 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9819 3.7512 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 4.3730 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3702 3.6147 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2966 2.2263 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0733 1.5978 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6125 4.2485 0.2994 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8022 5.5788 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9278 6.4170 0.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2480 5.8499 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8661 4.6345 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7958 3.6182 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9569 2.4156 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5986 4.3388 0.0445 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7974 3.6405 -1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7146 3.5725 -2.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8734 3.0211 -3.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1099 2.5450 -4.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1906 2.6152 -3.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0387 3.1613 -1.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8631 7.0978 0.2686 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5376 8.0421 -0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7043 7.7066 -1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3731 8.6437 -2.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 9.9146 -2.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7119 10.2974 -1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0615 9.3511 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9071 9.7366 0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3901 11.0091 0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0515 11.9391 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2291 11.6021 -1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3770 2.3704 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 3.5764 0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3210 3.5065 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 1.2611 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3875 1.3309 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 3.3482 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 3.2783 1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 1.0328 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9046 1.1027 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 4.3402 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 5.4505 0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2005 1.6409 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 0.5199 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7498 3.9476 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0319 2.9649 -4.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2319 2.1176 -5.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1547 2.2427 -3.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8832 3.2164 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5189 7.3094 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3046 6.7054 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7191 8.3586 -3.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5915 10.6280 -3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1773 9.0262 1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0446 11.3017 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4479 12.9421 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9749 12.3335 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC01967489 $$$$ ZINC01967584 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 6.4345 2.9171 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 1.9239 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 2.6887 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 1.6955 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 2.4212 0.6258 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4098 1.6882 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4759 0.4757 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 2.3577 0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9810 3.7525 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 4.3741 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3692 3.6158 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2955 2.2274 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0721 1.5989 0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6115 4.2495 0.3006 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8013 5.5797 0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9270 6.4181 0.4423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2471 5.8507 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8651 4.6354 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7948 3.6191 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9558 2.4165 0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5976 4.3395 0.0442 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7957 3.6410 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7126 3.5731 -2.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8706 3.0207 -3.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1069 2.5445 -4.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1882 2.6155 -3.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0368 3.1617 -1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2763 1.9471 -5.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8623 7.0986 0.2687 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5365 8.0429 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7028 7.7073 -1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 8.6444 -2.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8584 9.9153 -2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7106 10.2981 -1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0605 9.3519 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9066 9.7373 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3896 11.0098 0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0508 11.9398 -0.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2280 11.6028 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 3.5084 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 2.3723 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4296 3.5782 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 1.2629 1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3888 1.3326 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 3.3497 -0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 3.2800 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7979 1.0344 1.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9060 1.1042 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 4.3416 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2686 5.4517 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1993 1.6420 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0157 0.5211 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 3.9482 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0287 2.9639 -4.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1521 2.2430 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8814 3.2162 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4664 2.7420 -6.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3678 1.4133 -5.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1175 1.2539 -5.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5183 7.3103 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3030 6.7061 -1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7170 8.3593 -3.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5896 10.6286 -3.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1769 9.0270 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0445 11.3025 1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4472 12.9427 -0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9735 12.3341 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC01967584 $$$$ ZINC01976445 -OEChem-08230709463D 70 74 0 0 0 0 0 0 0999 V2000 -5.1223 8.4334 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7574 7.7423 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9518 6.2274 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6564 5.5715 -0.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 4.2259 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 3.6174 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3729 3.4924 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 4.1880 -0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0277 3.4963 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0342 2.1126 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1519 1.4118 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 2.0911 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5621 1.3848 -0.3116 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 1.0542 0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 1.3201 1.9532 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4193 0.3146 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4658 0.2401 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 0.9390 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 1.0850 -2.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7167 -0.5319 -1.8396 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3268 0.8668 -2.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 2.0361 -2.5791 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 3.1044 -3.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2543 2.9923 -4.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8694 1.7557 -4.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3861 0.7260 -3.5046 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0740 1.5869 -5.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4481 4.4289 -3.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3486 -0.2044 1.3882 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 -1.1488 2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 -1.5310 2.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 -2.4605 3.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1665 -3.0213 4.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4989 -2.6439 4.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8916 -1.7106 3.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7808 -3.9408 5.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0612 -5.2476 4.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6142 -5.6239 3.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8933 -6.9538 3.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 -7.9084 4.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 -7.5353 5.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8003 -6.2075 5.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6431 8.1887 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9839 9.5126 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7124 8.0912 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1673 8.0844 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 7.9870 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5419 5.8852 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4726 5.9827 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 5.2664 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 4.0351 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9732 1.5792 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1383 0.3334 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6286 3.8498 -4.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9802 1.7749 -4.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0163 2.2938 -5.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0968 0.5700 -5.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9533 5.0153 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4128 4.2587 -2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4718 4.9706 -4.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 0.0888 1.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 -1.0982 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 -2.7549 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2290 -3.0807 4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9287 -1.4170 3.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 -4.8782 2.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3203 -7.2477 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8547 -8.9471 4.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 -8.2829 6.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 -5.9166 6.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 11 2 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 41 2 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 M END > ZINC01976445 $$$$ ZINC01988900 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 1.6465 2.1452 -3.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5165 1.5763 -1.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 1.3520 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1127 0.2647 -2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -0.8029 -2.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -2.0077 -3.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2064 -2.1416 -3.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0313 -1.0742 -2.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4844 0.1291 -2.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6227 2.5484 -1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4433 2.3257 -0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 3.2123 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6534 4.3330 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 4.5572 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8117 3.6646 -2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6513 5.2095 -0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2970 6.3661 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 6.6256 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 7.3164 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6867 7.0166 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6524 7.9078 0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2847 9.1026 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9391 9.4016 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9684 8.5169 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2630 9.9983 1.5548 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5979 9.6668 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5418 10.3347 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8028 9.6044 0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8719 9.9083 0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5811 8.5441 1.6986 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2879 8.5120 2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7734 7.6823 2.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5550 7.6130 2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2899 7.8217 3.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2481 6.9032 3.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4764 5.7750 2.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7475 5.5601 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7820 6.4742 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0606 6.2616 0.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3475 5.0723 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3035 11.7750 -0.2154 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8464 1.4421 -3.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 3.0938 -2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 2.3049 -3.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2781 0.9468 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2271 2.3007 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 0.6489 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2161 -0.6970 -2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1906 -2.8431 -3.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6336 -3.0816 -3.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1030 -1.1802 -2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1289 0.9630 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 1.4556 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1054 3.0353 0.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9724 5.4287 -2.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 3.8384 -3.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9726 6.0882 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6968 7.6789 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6571 10.3291 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9251 8.7496 1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0077 10.8562 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1131 8.7017 3.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8197 7.0668 4.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2260 5.0596 3.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9279 4.6778 1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3909 5.0830 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1670 4.2012 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7033 5.0254 -1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 54 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC01988900 $$$$ ZINC01990160 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 0.3230 2.4492 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 2.0779 1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 2.2818 2.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 0.6341 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 -0.3694 1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 -1.6939 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 -2.0147 0.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3822 -1.0112 0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0103 0.3132 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 2.9551 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5634 2.7973 2.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6868 3.5964 2.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 4.5653 1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 4.7254 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 3.9200 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8723 5.3561 0.9664 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7507 6.6252 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6681 7.0420 1.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 7.5076 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 7.0276 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2774 7.8552 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1500 9.1663 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9100 9.6457 1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8064 8.8247 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2630 9.9984 1.5539 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2986 11.1387 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4021 11.5013 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8608 12.7841 -0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3056 13.4187 -1.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9979 13.1396 -0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3292 12.2087 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3012 12.2375 1.5377 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7620 14.3590 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7798 14.0826 -1.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0469 13.6487 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9789 13.3905 -2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6471 13.5763 -3.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3815 14.0153 -3.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4479 14.2684 -2.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9849 10.6196 -0.6542 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5606 1.8147 0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 3.4935 0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 2.3039 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 2.0172 3.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3445 3.3260 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 1.6473 2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2301 -0.1187 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4347 -2.4781 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 -3.0493 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3969 -1.2619 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7346 1.0972 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 2.0461 2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4974 3.4696 2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7903 5.4787 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 4.0439 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 6.0097 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2403 7.4865 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 10.6630 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8449 9.1971 2.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0146 9.7780 2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0846 15.1450 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2720 14.6802 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3076 13.5078 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9678 13.0479 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3766 13.3789 -4.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1224 14.1608 -4.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4593 14.6117 -3.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC01990160 $$$$ ZINC01991618 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 4.2336 12.3520 13.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7370 11.2731 12.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 10.6725 11.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 9.5936 11.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8879 9.0020 10.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 7.9018 10.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 7.3603 10.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7455 7.9150 8.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 9.0163 8.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4844 9.5568 9.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3392 7.3640 8.2212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0546 6.2982 8.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8705 5.6593 9.6391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 6.0409 7.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 6.9812 6.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 7.8181 7.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 8.7662 6.4272 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9088 7.1597 5.2064 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 5.0406 7.6438 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9540 4.9641 8.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8314 3.8867 8.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7122 3.8056 9.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7331 4.8120 10.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 5.8952 10.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9724 5.9679 9.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6790 4.7308 11.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6959 5.6058 12.7978 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5252 3.6862 12.0505 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3987 3.6935 13.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2312 2.8022 14.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1134 2.8105 15.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1803 3.7074 15.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3490 4.5973 14.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4603 4.5883 13.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1349 3.7143 16.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1990 4.6140 16.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0871 4.6124 17.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9160 3.7275 18.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8585 2.8358 18.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9674 2.8250 17.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0779 12.7799 14.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 13.1356 13.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 11.9091 14.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2412 10.4895 13.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4358 11.7160 12.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 11.4561 11.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 10.2296 12.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 10.0365 10.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5595 8.8099 11.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 7.4681 11.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 6.5036 10.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 9.4497 7.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 10.4135 8.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 4.3912 6.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8176 3.1120 8.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3895 2.9678 9.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 6.6738 11.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 6.8040 9.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4071 2.1043 14.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9802 2.1198 16.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1746 5.2936 14.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5905 5.2776 12.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3309 5.3083 15.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9147 5.3062 17.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6105 3.7330 19.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7297 2.1471 19.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1417 2.1289 17.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 51 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC01991618 $$$$ ZINC01991634 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 -0.1673 24.9336 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 23.8326 -1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1989 22.4756 -1.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 21.3745 -1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 20.0867 -1.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 19.0042 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6034 19.1328 -1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 17.6634 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6228 16.5391 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 15.2890 -0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 15.1436 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 16.2595 -0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5902 17.5133 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 13.8741 -0.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2041 13.6141 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0940 14.4349 -0.4818 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 12.1481 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 11.6127 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1902 12.7288 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0214 12.6332 -0.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7354 9.9323 -0.0133 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 11.4649 -0.1509 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5852 10.1062 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9824 9.1875 -0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9893 7.8420 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 7.3974 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2041 8.3229 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1934 9.6666 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 5.9566 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 5.1538 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2246 5.5296 2.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 4.1866 2.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1760 3.5181 3.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 2.1421 3.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0306 1.4217 2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9565 2.0710 2.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 3.4726 2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9365 4.1220 1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 3.3997 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 2.0220 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8205 1.3592 1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 24.7486 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 24.9363 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3247 25.9004 -1.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5197 24.0176 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5044 23.8299 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4313 22.2906 -2.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 22.4783 -0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8859 21.5595 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 21.3718 -2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6968 16.6511 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6984 14.4200 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 16.1423 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 18.3796 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 11.9329 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2850 9.5315 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 7.1300 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9050 7.9830 2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8852 10.3815 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0471 4.0652 3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 1.6375 3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 0.3545 3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 5.1892 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 3.9017 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0731 1.4722 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 0.2913 1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 14 19 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 41 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 40 1 0 0 0 0 39 64 1 0 0 0 0 40 41 2 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 M END > ZINC01991634 $$$$ ZINC02003224 -OEChem-08230709463D 56 60 0 0 0 0 0 0 0999 V2000 2.7530 0.0810 8.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 1.2207 8.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 1.1135 8.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0080 -0.1334 8.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7840 -1.2730 8.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 -1.1659 8.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -0.2503 8.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 0.5681 6.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3851 -0.0399 5.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9390 0.9282 4.2143 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 0.0324 2.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1853 0.2560 1.6103 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5406 -0.5285 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 -1.5766 1.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -1.4207 3.0077 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9895 -2.5413 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -2.6015 -0.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0583 -1.4592 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 -0.3956 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 0.7476 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8209 0.8523 -2.7571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -0.1812 -3.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 -1.3332 -2.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7389 -2.3404 -3.5736 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -2.1434 -4.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4717 -3.3548 -5.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -4.2908 -4.9315 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1485 0.2729 9.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 1.6199 9.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 2.1005 10.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 1.2327 11.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 -0.1152 11.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 -0.5951 10.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 0.1647 8.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 2.1949 8.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0027 2.0039 8.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3179 -2.2471 8.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7636 -2.0563 8.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7596 -1.2962 7.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6083 1.5959 7.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 0.5563 6.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -1.0678 5.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 -0.0281 5.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9350 -3.5283 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0279 -2.2115 0.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 1.5512 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 1.7404 -3.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -0.0894 -4.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1592 -1.9956 -5.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4496 -1.2648 -5.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 2.2973 9.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 3.1536 11.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8324 1.6076 12.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9392 -0.7933 12.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 -1.6481 9.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6661 -3.3939 -6.9463 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 28 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC02003224 $$$$ ZINC02004422 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -2.9534 -9.2741 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 -8.6236 0.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4802 -7.6770 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9564 -7.0362 2.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 -5.8425 2.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7676 -5.2464 3.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -5.8263 5.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6776 -7.0314 5.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1716 -7.6408 3.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7969 -8.7738 4.3096 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7135 -8.9064 5.7144 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 -7.9003 6.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 -7.6683 7.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4179 -8.3190 8.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -8.0870 9.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4014 -6.9672 9.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 -6.7516 11.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 -7.6615 12.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 -8.7843 11.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 -8.9969 10.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 -5.2510 1.4294 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3217 -4.0204 1.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 -3.5091 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4183 -2.2114 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 -2.1065 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.6765 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 0.0534 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 1.4190 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 2.0874 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3870 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9836 -0.9654 0.0063 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9369 -0.7861 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 2.2062 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 2.4762 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4068 2.0710 -2.3591 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1991 -9.9485 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -9.8366 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 -8.5007 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 -8.0611 0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1937 -9.3970 1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3856 -8.2394 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 -6.9036 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 -4.3170 3.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 -5.3567 5.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 -6.5970 7.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5460 -8.1081 8.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 -9.3903 7.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6294 -7.8792 7.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 -6.2586 9.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4256 -5.8743 11.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 -7.4951 13.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -9.4952 12.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -9.8741 10.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 -4.1835 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8562 -3.2830 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 -3.3460 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -4.2465 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6282 -2.9218 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3781 -0.4596 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 3.1672 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 1.9161 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 3.1521 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 1.6343 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 3.1668 -1.6979 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 32 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 34 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC02004422 $$$$ ZINC02006251 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -1.3061 -0.2484 5.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 1.0548 5.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 1.7020 4.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 1.0487 3.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4811 -0.2709 3.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1568 -0.9128 4.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 -0.9755 2.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5125 -0.3840 1.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 1.7018 2.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 3.0474 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 3.6845 3.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 3.7602 0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 5.2478 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5913 5.9875 1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 7.3505 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 7.9787 1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 7.2348 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3745 5.8714 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1315 9.3199 1.6124 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1221 9.8062 2.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 8.9177 3.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1324 9.3739 5.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 10.7579 5.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 11.2622 6.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 12.6121 7.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 13.5007 5.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 13.0446 4.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0844 11.6607 4.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 11.1564 3.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 13.0984 8.2736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1451 14.5166 8.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 15.1284 8.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8404 16.6469 8.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 16.9777 9.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 16.3659 9.9613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7337 14.8474 9.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 -0.7457 6.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8901 1.5674 6.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4671 2.7178 4.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7893 -1.9282 4.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 1.1883 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1097 3.4373 0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7547 3.5229 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5118 5.4987 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2615 7.9271 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 7.7212 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5660 5.2919 0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 7.8542 3.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1473 8.6762 6.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 10.5859 7.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 14.5643 6.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 13.7425 3.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0800 11.8326 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7875 14.9269 7.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1052 14.7181 9.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 14.8928 7.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 17.0572 7.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 17.0828 8.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4952 18.0595 9.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 16.5674 10.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4689 16.7762 9.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2458 16.6016 10.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7293 14.4116 9.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 14.4371 10.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 -2.2756 2.0786 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 65 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC02006251 $$$$ ZINC02008079 -OEChem-08230709463D 65 70 0 0 0 0 0 0 0999 V2000 -5.6285 6.2220 2.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 6.8662 1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 6.1515 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 4.7906 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 4.1464 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7957 4.8620 2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 4.0105 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1618 4.0718 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 3.1363 -1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 3.6152 -3.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6134 3.1223 -4.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 3.8378 -5.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 5.0427 -5.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 5.5406 -4.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 4.8337 -3.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 5.0657 -2.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 1.8870 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 0.8681 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 -0.2906 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5054 -0.4503 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3573 0.5658 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8339 1.7270 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0692 -1.7006 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4504 -1.8597 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9717 -3.0258 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1224 -4.0363 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 -3.8787 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 -2.7173 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6390 -5.1819 1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8499 -5.1413 3.2725 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1892 -6.4624 3.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7402 -4.4420 3.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2712 -4.1441 3.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1265 -2.7798 3.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2311 -1.9894 3.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5030 -2.5668 4.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6443 -3.9484 3.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5215 -4.7276 3.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8734 -4.5203 3.9002 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6887 -1.7281 4.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7928 -2.2338 4.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 6.7812 3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 7.9288 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 6.6556 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 3.0839 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6453 4.3588 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 4.4406 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 2.9718 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1484 2.1846 -4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 3.4596 -6.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 5.5959 -6.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 6.4795 -4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 0.9899 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 -1.0775 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4275 0.4421 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4936 2.5136 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1115 -1.0723 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0417 -3.1515 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 -4.6666 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 -2.5952 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1436 -2.3335 3.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1140 -0.9258 4.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6254 -5.7923 3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1373 -4.8165 4.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5483 -0.4006 4.4824 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 40 41 2 0 0 0 0 40 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC02008079 $$$$ ZINC02008087 -OEChem-08230709463D 64 69 0 0 0 0 0 0 0999 V2000 -5.6285 6.2220 2.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 6.8662 1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 6.1515 1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 4.7906 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 4.1464 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7957 4.8620 2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 4.0105 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1618 4.0718 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 3.1363 -1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 3.6152 -3.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6134 3.1223 -4.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 3.8378 -5.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 5.0427 -5.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 5.5406 -4.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 4.8337 -3.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 5.0657 -2.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4514 1.8870 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 0.8681 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1233 -0.2906 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5054 -0.4503 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3573 0.5658 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8339 1.7270 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0692 -1.7006 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4504 -1.8597 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9717 -3.0258 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1224 -4.0363 1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 -3.8787 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 -2.7173 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6390 -5.1819 1.7658 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8499 -5.1413 3.2725 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1892 -6.4624 3.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7402 -4.4420 3.8192 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2712 -4.1441 3.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1279 -2.7817 3.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2368 -1.9944 3.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5049 -2.5769 4.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6417 -3.9531 3.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5248 -4.7278 3.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6965 -1.7408 4.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7984 -2.2504 4.3385 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 6.7812 3.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 7.9288 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 6.6556 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 3.0839 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6453 4.3588 2.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 4.4406 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 2.9718 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1484 2.1846 -4.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 3.4596 -6.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 5.5959 -6.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 6.4795 -4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 0.9899 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 -1.0775 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4275 0.4421 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4936 2.5136 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1115 -1.0723 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0417 -3.1515 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0884 -4.6666 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1485 -2.5952 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1460 -2.3330 3.7345 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1241 -0.9304 4.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6197 -4.4100 3.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6292 -5.7924 3.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5610 -0.4133 4.4827 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC02008087 $$$$ ZINC02008091 -OEChem-08230709463D 65 70 0 0 0 0 0 0 0999 V2000 -2.4772 -3.5685 -4.9111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9255 -2.5606 -4.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -2.8219 -3.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2803 -4.0912 -3.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8288 -5.0979 -4.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 -4.8378 -4.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 -4.3760 -2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 -4.9206 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 -4.2471 0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 -4.9891 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4677 -4.5022 2.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8792 -5.3430 3.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -6.7018 3.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 -7.2140 2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3802 -6.3709 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 -6.6046 -0.6980 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 -2.7857 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -1.9183 0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3836 -0.5595 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9094 -0.0500 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 -0.9162 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7736 -2.2755 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 1.4131 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0630 2.2811 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 3.6410 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 4.1467 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 3.2853 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4309 1.9241 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7786 5.4875 0.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 6.1911 -0.8342 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1531 7.5242 -0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3300 5.3255 -1.7758 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0102 6.2913 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 5.2716 -2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 5.3364 -2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 6.4410 -1.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0760 7.4731 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 7.3878 -0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 8.5500 -0.8818 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 6.5199 -2.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7528 7.4816 -2.0464 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -3.3643 -5.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 -1.5688 -4.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3958 -2.0343 -2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3989 -6.0885 -4.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3612 -5.6252 -5.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4776 -3.4548 -2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5568 -5.1094 -2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3467 -3.4501 2.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0793 -4.9447 4.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3748 -7.3519 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9295 -8.2692 1.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 -2.3127 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 0.1117 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 -0.5210 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6076 -2.9464 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9393 1.8887 0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 4.3136 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 3.6818 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2659 1.2546 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 4.4201 -2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 4.5372 -2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 8.1805 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 9.2743 -1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 5.5255 -3.0919 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 40 41 2 0 0 0 0 40 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC02008091 $$$$ ZINC02008946 -OEChem-08230709463D 74 78 0 1 0 0 0 0 0999 V2000 -14.9796 5.1248 -3.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3889 6.2145 -2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4978 7.4573 -2.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1933 7.6150 -4.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7854 6.5075 -4.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6769 5.2724 -4.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3072 8.9368 -4.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2031 9.5650 -5.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3439 10.9310 -5.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8052 11.2526 -7.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9723 12.5245 -7.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6762 13.4772 -6.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2061 13.1590 -5.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0342 11.8938 -5.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5769 11.5357 -3.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.8366 10.6824 -3.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6495 9.6043 -4.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8477 14.7249 -7.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8824 8.8993 -5.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2307 8.5720 -6.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0001 7.9522 -6.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4085 7.6534 -5.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0564 7.9723 -4.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2846 8.5973 -4.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1955 7.0424 -5.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6447 6.7640 -3.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2860 6.0798 -4.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 5.7817 -2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 5.0975 -2.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7477 4.7995 -1.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1367 3.9883 -1.6562 S 0 0 2 0 0 0 0 0 0 0 0 0 -3.3110 2.7389 -2.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5800 3.7066 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 3.0288 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 3.7947 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 3.1614 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 1.7750 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1678 1.7119 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.8962 4.1539 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6239 6.0910 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8176 8.3066 -2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5528 6.6203 -6.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3589 4.4171 -4.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2590 10.5112 -7.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5552 12.7801 -8.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7514 13.9028 -5.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8164 12.4499 -3.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8205 10.9781 -3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6755 11.3199 -4.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0492 10.2094 -2.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7299 10.0585 -5.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.4327 8.8543 -4.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1468 15.3470 -7.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6902 8.8038 -7.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4951 7.6990 -7.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5954 7.7340 -3.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7857 8.8490 -3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3190 6.1067 -3.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5183 7.6964 -3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6117 6.7372 -4.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4124 5.1474 -4.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3704 5.1244 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5698 6.7141 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6632 5.7549 -3.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4638 4.1652 -3.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4219 4.1421 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 5.7319 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 3.0722 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4992 4.6619 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 4.8730 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 3.7341 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 1.2484 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 17 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 M END > ZINC02008946 $$$$ ZINC02009287 -OEChem-08230709463D 57 60 0 0 0 0 0 0 0999 V2000 -0.0183 9.3089 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 8.9160 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4450 7.6171 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 6.6988 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0225 7.1030 0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4835 8.4032 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 5.3043 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7773 4.9086 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 3.5335 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 2.9979 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2656 1.6350 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 1.0558 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2370 1.6651 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5789 3.0070 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 4.1208 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6415 4.1455 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1474 2.7381 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5019 2.3705 1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 2.7200 2.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6148 1.6533 1.7212 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8841 1.2123 3.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8464 1.0396 3.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 0.6101 5.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4156 0.3408 5.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4542 0.5051 4.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1939 0.9408 3.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2145 1.1026 2.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5314 0.8052 2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5392 1.0446 1.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9492 0.7262 2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9418 0.9620 1.2626 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5605 1.3454 0.1820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 10.3268 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 9.6277 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1952 7.3115 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 6.3982 1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 8.7161 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6207 5.5831 0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1041 0.9543 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 -0.0241 0.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0751 0.9839 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 3.2154 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2474 5.0811 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9497 3.3365 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0145 1.8302 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2294 1.4424 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8292 1.2446 3.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3068 0.4799 5.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6203 0.0007 6.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4688 0.2936 5.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5786 -0.2375 3.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7709 1.4505 3.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4920 2.0873 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2997 0.3993 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9964 -0.3164 2.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1887 1.3716 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2495 0.7462 1.4750 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 16 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 16 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC02009287 $$$$ ZINC02009289 -OEChem-08230709463D 69 72 0 0 0 0 0 0 0999 V2000 -4.4246 -3.8471 -4.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3040 -4.5915 -5.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7291 -4.8666 -6.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0362 -3.7350 -5.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5481 -3.5666 -4.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -4.4767 -3.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 -4.3217 -2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6509 -3.2563 -1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 -2.3491 -2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 -2.5016 -3.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1620 -3.0873 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0872 -2.2444 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3618 -2.7228 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2814 -1.6605 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 -0.4539 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 0.8291 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 2.0374 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 2.2698 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.3792 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.0051 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 -0.8427 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7386 -1.7813 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 -0.7806 -0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 -3.0002 -0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7044 -3.1175 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4378 -2.1081 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8103 -2.2242 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4545 -3.3492 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7297 -4.3614 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3541 -4.2507 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6398 -5.2458 0.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 -6.3778 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4068 -7.3844 1.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1915 -8.5963 2.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 -9.5878 3.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0561 -9.3494 3.1465 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 -2.9026 -5.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3278 -4.4573 -4.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1217 -3.6511 -3.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 -5.5360 -4.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 -5.3970 -7.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6323 -5.4768 -6.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 -3.9221 -7.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2573 -2.7567 -5.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 -4.2249 -6.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 -5.3087 -4.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4880 -5.0328 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8954 -1.5191 -1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6874 -1.7903 -3.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0586 -4.0654 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 -2.5965 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6281 -3.7694 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 0.8894 -0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 2.9207 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7612 3.3122 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 1.8290 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 -0.4956 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7647 -3.7961 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 -1.2302 -1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3806 -1.4362 -1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5267 -3.4377 -0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2359 -5.2389 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8946 -6.8470 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0978 -6.0549 2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 -6.9152 2.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 -7.7072 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7134 -9.0655 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9166 -8.2734 3.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7083 -10.7356 3.6286 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 21 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 36 2 0 0 0 0 35 69 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC02009289 $$$$ ZINC02009537 -OEChem-08230709463D 59 63 0 0 0 0 0 0 0999 V2000 8.1607 -0.2577 -7.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0037 0.3171 -6.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9991 1.2246 -6.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 1.7576 -4.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7355 1.3602 -3.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7411 0.4462 -4.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8721 -0.0713 -5.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9662 -1.0645 -5.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3487 2.0515 -2.6082 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2715 2.8201 -2.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 2.6478 -4.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 3.8890 -1.8502 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 4.5521 -2.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8854 3.2913 -3.2864 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 3.2731 -1.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 2.2539 -1.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 2.5959 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 1.6352 -2.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 0.3819 -2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 0.1237 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 1.0487 -1.3796 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5725 3.9481 -3.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3517 4.7363 -3.0999 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9755 1.9708 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1530 2.9096 -1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3494 2.5390 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4491 3.3935 -1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3590 4.6240 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1403 5.0417 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0201 4.1743 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8025 4.5902 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7125 5.8204 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8127 6.6750 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0089 6.3045 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8318 0.3741 -8.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5766 -1.2628 -7.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1871 -0.3001 -8.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3262 1.5227 -6.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4209 0.1399 -3.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8629 -0.5332 -5.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1860 -1.6409 -4.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6413 -1.7379 -6.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 4.8291 -3.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 5.4319 -2.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4726 4.2595 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 3.0130 -0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 1.8651 -3.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -0.3854 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 -0.8525 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2504 2.2517 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3153 0.9507 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4477 1.5679 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3872 3.0747 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2199 5.2756 -1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 3.9385 -0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7745 6.1392 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7144 7.6459 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8528 6.9772 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7670 4.3070 -3.6031 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 22 23 2 0 0 0 0 22 59 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC02009537 $$$$ ZINC02009640 -OEChem-08230709463D 61 64 0 1 0 0 0 0 0999 V2000 -1.4351 6.1784 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 4.8272 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 3.7305 -1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 2.5052 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 2.4203 -0.4167 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 3.4876 -0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 4.6720 -0.8321 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 3.3646 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 4.5467 -0.2551 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5482 5.2081 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9473 5.2524 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3971 4.7456 2.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 4.1673 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 3.1918 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9014 3.5928 1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3904 2.6993 2.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 1.4018 2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 0.9993 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 1.8943 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4102 3.5314 -1.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 3.0515 -2.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6121 2.4638 -3.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4437 2.3655 -4.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2586 2.8501 -3.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2418 3.4331 -2.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 5.3412 -0.6321 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8462 6.2906 -1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7184 7.5129 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5654 7.5658 -0.6439 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5422 8.6419 -2.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5700 8.5821 -3.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4063 9.6466 -4.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 10.7683 -4.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 10.8322 -3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 9.7782 -2.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 12.2199 -5.3714 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 1.2845 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 6.7172 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 6.7459 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 6.0495 -2.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 3.8285 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2764 4.6052 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1475 3.0137 2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2998 0.7025 2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 -0.0145 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 1.5797 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5099 3.1324 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5381 2.0856 -4.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 1.9104 -5.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3458 2.7736 -4.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 3.8120 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9734 5.8831 -2.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8016 6.5748 -1.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9458 7.7062 -3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6524 9.6041 -5.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8020 11.7101 -3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1054 9.8297 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 0.7803 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 0.6060 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 1.5844 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 6.4441 1.2082 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 61 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC02009640 $$$$ ZINC02009642 -OEChem-08230709463D 62 65 0 1 0 0 0 0 0999 V2000 -0.0024 10.6602 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 9.4767 -1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0884 9.4310 -2.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7813 8.3173 -3.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 7.3428 -2.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 7.4240 -1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0818 8.4659 -0.5975 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 6.4123 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 5.3076 -0.7982 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5008 5.1896 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 5.5626 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 6.5413 -0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 4.0318 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 3.7280 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4024 2.6624 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9427 2.3838 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7200 3.1674 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 4.2361 -1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 4.5150 -1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7439 4.2271 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 5.0900 2.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 5.2655 3.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 4.5861 4.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0814 3.7271 3.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 3.5477 2.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2090 2.9430 -0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 2.6021 -1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 1.4120 -2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5079 0.9056 -1.5151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 0.8645 -3.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 1.4424 -4.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6187 0.9282 -5.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -0.1662 -6.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2595 -0.7477 -5.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 -0.2402 -4.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 -0.8696 -7.9732 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.1356 8.2300 -4.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 7.0558 -4.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0746 10.4799 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 10.8027 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 11.5538 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8245 10.2398 -3.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 2.0475 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 1.5511 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7700 2.9469 -0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 4.8508 -1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 5.3477 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 5.6242 1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6530 5.9368 4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 4.7266 5.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9054 3.1966 3.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4013 2.8769 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9407 2.3773 -1.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1447 3.4480 -2.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 2.2927 -4.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9362 1.3768 -6.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 -1.6005 -5.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0675 -0.6941 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7744 6.9820 -4.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 6.1765 -4.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 7.1132 -5.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 4.7023 -1.2630 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 62 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 37 38 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC02009642 $$$$ ZINC02023169 -OEChem-08230709463D 70 74 0 0 0 0 0 0 0999 V2000 -2.3349 -3.8412 0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 -3.4867 1.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5850 -2.2331 1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4006 -1.3628 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 -0.0864 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 0.3310 1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 -0.5368 2.7987 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3060 -1.8265 2.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 -0.0932 3.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7663 -0.8508 4.9192 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1180 1.1512 4.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9234 1.5397 5.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9884 2.4068 4.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7857 2.7850 5.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5160 2.3079 7.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4486 1.4461 7.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 1.0627 6.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2983 2.6848 8.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8008 3.6017 9.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4919 4.0448 9.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9869 4.9807 9.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7797 5.4701 10.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0876 5.0264 11.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5985 4.0912 10.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8666 5.5077 12.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3617 6.5004 12.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9266 6.2180 14.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4092 7.2248 14.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3337 8.5222 14.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7742 8.8052 13.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2869 7.7966 12.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8141 9.5446 15.2342 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8094 9.2820 16.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2873 8.1842 16.1007 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3423 10.3289 17.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9400 11.5904 17.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5015 12.5653 17.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 12.2969 18.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8705 11.0453 18.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3062 10.0580 17.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8584 10.7871 19.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 11.8494 20.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 -3.7629 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 -4.8653 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 -3.1658 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8416 -1.6840 -0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 0.5858 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0587 1.3285 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4539 -2.5041 3.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9315 1.7776 3.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1955 2.7819 3.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6169 3.4555 5.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2389 1.0755 8.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8234 0.3916 6.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8688 3.6605 8.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9694 5.3270 9.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3814 6.1988 11.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6158 3.7444 10.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9892 5.2097 14.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0665 7.0040 15.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7154 9.8139 12.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6295 8.0165 11.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1772 10.4420 15.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7456 11.8032 16.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9647 13.5409 17.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 13.0636 19.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8431 9.0824 17.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 12.7006 19.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 12.1469 21.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6494 11.5111 21.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 67 1 0 0 0 0 41 42 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 M END > ZINC02023169 $$$$ ZINC02027655 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 12.7457 2.9532 3.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2019 4.0299 2.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6726 3.9859 2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1520 5.0169 1.4243 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9738 6.3889 1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6146 6.5143 2.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4285 7.9472 3.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7648 4.6315 -0.1390 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5265 3.4795 -0.4737 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8406 5.8382 -0.8855 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0735 4.1377 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0819 5.0812 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 4.7013 -0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4152 3.3615 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 2.4158 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7429 2.8081 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 2.9473 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1233 3.7738 -0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 1.6531 0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 1.2643 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 2.0016 -0.1752 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 1.4708 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 0.1014 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6407 -0.3653 0.2229 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 -0.7340 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 -0.3389 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -1.1218 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.3020 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -2.7025 -0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 -1.9265 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 2.3163 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 1.8755 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3007 2.6653 -1.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3900 3.8972 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 4.3422 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 3.5591 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3797 3.1353 4.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4095 1.9726 2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8352 2.9845 3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5679 3.8478 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5381 5.0105 2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3066 4.1681 3.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3364 3.0054 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7656 6.6308 2.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0178 7.0786 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8228 6.2725 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5706 5.8247 3.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4602 8.0365 3.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2203 8.1890 3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4725 8.6369 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 6.1173 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9828 5.4386 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1633 1.3785 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5217 2.0767 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3680 0.9935 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3206 0.5796 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 -0.8154 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 -2.9134 0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 -3.6246 -1.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5322 -2.2399 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1134 0.9163 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 2.3233 -2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2638 4.5138 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 5.3046 0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4460 3.9076 0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > ZINC02027655 $$$$ ZINC02049353 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -2.7930 -0.2564 -2.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 -1.1396 -2.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7409 -1.4845 -1.9751 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2847 -2.2667 -2.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3460 -2.6449 -3.5327 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 -2.6439 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3262 -3.4355 -1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -3.7867 -0.9732 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2819 -3.4300 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 -2.6372 0.8775 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -2.3386 2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -1.6399 2.7423 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6101 -2.8770 2.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -2.7225 4.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1363 -3.3378 4.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6113 -3.2581 5.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7856 -4.0126 6.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9914 -4.5166 4.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9887 -4.0998 3.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1198 -5.3699 4.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1029 -5.7284 5.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1452 -6.5239 4.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2360 -6.9709 3.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 -6.6076 2.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2110 -5.8170 3.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3651 -7.8254 3.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4442 -8.2135 2.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 -3.7891 1.6009 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -2.1871 -0.0209 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2831 -2.5323 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.6802 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3772 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 2.0860 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 1.4052 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 0.0239 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 3.4449 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 4.1084 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2109 5.6000 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9194 6.3581 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 -3.9130 -3.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 -0.7986 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3334 0.6520 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5379 0.0067 -3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 -0.5974 -3.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1771 -2.0479 -3.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -2.1295 4.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1596 -2.7179 6.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4153 -4.1676 6.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0353 -5.3796 6.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9018 -6.8043 5.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3272 -6.9527 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4549 -5.5365 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 -0.5563 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 1.9049 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 1.9547 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3387 -0.5065 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9947 3.8170 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9774 3.8272 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 6.0440 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 5.9142 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7655 7.4271 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3091 -4.5272 -3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 -4.5037 -3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -3.0535 -3.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3087 -8.1755 4.0728 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 29 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 9 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 66 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 40 2 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC02049353 $$$$ ZINC02049355 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 8.3929 -8.8614 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0758 -7.4922 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0828 -6.4647 -0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5222 -5.1873 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7178 -4.9544 -0.1237 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 -4.1279 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0235 -2.8278 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1457 -1.8330 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 -1.9843 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2116 -3.2053 -0.0657 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8727 -3.2340 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2687 -4.2914 -0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -1.9550 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8113 -1.7143 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 -0.3864 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3923 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 1.8126 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 0.7281 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7494 3.2147 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 4.2539 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 5.5529 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6020 5.8445 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5386 4.8059 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 3.5067 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 7.2477 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 7.5012 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -0.7979 -0.0533 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -4.3919 -0.0818 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8688 -4.9859 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8018 -5.2263 1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 -4.6117 2.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2548 -5.3742 3.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 -6.7581 3.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4944 -7.3725 2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7790 -6.6054 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -7.5106 4.4622 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6899 -6.8104 5.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4010 -7.8019 6.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9554 -7.6553 7.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4991 -2.5221 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1503 -9.6452 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7803 -8.9622 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7616 -8.9522 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6884 -7.3914 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7070 -7.4015 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -2.5397 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8562 -0.6596 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8936 2.0230 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2437 4.0288 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 6.3551 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5947 5.0313 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 2.7047 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5682 -3.5345 2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 -4.8936 4.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 -8.4497 2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9835 -7.0832 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 -6.2135 5.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8287 -6.1560 5.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7370 -8.6334 6.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 -8.3659 8.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6195 -6.8238 8.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6464 -1.4421 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9686 -2.9563 0.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9494 -2.9467 -1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 8.2485 0.0260 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 29 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 9 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 66 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 40 2 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC02049355 $$$$ ZINC02049488 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 6.5749 3.4013 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7981 2.1166 -1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4305 2.4367 -0.8094 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5976 1.4006 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 1.6392 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 0.5842 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9020 -0.7086 0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2377 -0.9491 -0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0866 0.1025 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -1.8577 0.3587 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1389 -1.4622 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 -2.3877 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 -3.7254 -1.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3404 -4.4994 -0.3968 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -4.0972 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 -2.8140 1.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 -2.5259 2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 -1.4057 2.8894 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9550 -3.6051 3.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -3.5744 4.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0715 -4.8212 4.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0261 -4.7787 5.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4814 -5.9509 6.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 -7.1703 6.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -7.2241 5.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5809 -6.0551 4.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 -8.4258 4.6548 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1068 -9.5916 5.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4747 -10.8208 4.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -10.7098 3.8086 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -4.9664 2.0043 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 -4.2936 -2.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2176 -4.3698 -2.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6850 -4.8964 -3.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 -5.3572 -4.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5681 -5.2892 -4.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0482 -4.7604 -3.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2675 -1.5580 -1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6046 -1.9764 -2.9234 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -0.2934 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2964 0.4969 -2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5510 1.8876 -1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 3.8952 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5168 4.0669 -0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6181 3.1572 -1.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 1.6228 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8563 1.4511 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8731 2.6484 -0.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3685 0.7694 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 -1.9598 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 -0.0858 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 -2.6339 4.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4052 -3.8286 6.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2179 -5.9173 7.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 -8.0847 6.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 -6.0957 3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1865 -9.6306 5.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8843 -9.5527 6.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9134 -4.0142 -2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 -4.9528 -4.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1658 -5.7720 -5.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2578 -5.6512 -5.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 -4.7082 -3.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7126 0.5892 -3.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 0.0166 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 2.4903 -2.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 1.7952 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5983 2.3678 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 -12.0388 5.1405 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 15 31 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 69 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC02049488 $$$$ ZINC02049490 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 -4.6509 0.5140 -1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1542 0.7005 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 -0.5781 -1.3029 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -0.5906 -1.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 0.6031 -0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8691 0.5875 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 -0.6163 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -1.8074 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5274 -1.7972 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -0.6304 -0.3464 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4005 -1.5964 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 -0.5292 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 0.5338 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5047 1.4251 0.7683 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 1.3887 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 0.4220 -1.1993 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 0.4956 -2.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -0.3361 -3.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2348 1.6118 -3.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 1.9087 -4.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 3.1876 -4.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 4.1751 -4.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7427 5.3706 -4.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 5.6032 -5.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 4.6326 -6.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 3.4255 -6.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8839 4.8684 -8.0483 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 6.1355 -8.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6267 6.2156 -9.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3051 5.2832 -10.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9483 2.4700 -1.8146 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2322 0.6785 3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 0.8671 3.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3899 0.9960 5.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 0.9503 5.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7504 0.7688 4.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 0.6328 3.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 -1.4754 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9387 -1.4211 3.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8784 -2.4485 1.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3556 -3.3797 2.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4700 -4.3989 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7936 -0.0662 -2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1008 -0.0139 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 1.4893 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0115 1.2807 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7043 1.2284 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0097 1.5436 -1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 1.5165 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 -2.7464 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 -2.7277 -0.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9321 1.2054 -5.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0148 3.9988 -2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 6.1302 -3.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3954 6.5438 -6.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8680 2.6702 -7.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7795 6.9317 -8.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4151 6.2480 -7.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 0.9078 3.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 1.1379 5.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 1.0562 6.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7567 0.7332 5.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3676 0.4909 2.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 -3.8972 2.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 -2.8462 3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -4.9324 1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 -5.1092 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 -3.8814 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1438 7.3228 -10.4428 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 15 31 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 69 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC02049490 $$$$ ZINC02049500 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 -5.3280 4.8842 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4252 5.5751 1.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0988 5.6718 1.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1515 6.1762 1.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 6.4347 3.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 6.4025 1.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 7.0300 2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 7.2391 1.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7301 6.8849 0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9483 6.2434 -0.4555 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4881 5.9312 -1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 5.3635 -2.4970 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8925 6.2939 -1.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 6.0920 -2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9980 6.6983 -3.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 7.7960 -2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5771 8.3569 -2.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5179 7.8427 -3.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1995 6.7571 -4.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 6.1847 -3.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7522 8.4030 -3.2889 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0134 9.5155 -2.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4226 10.0011 -2.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6761 10.9722 -3.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9668 11.4237 -3.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0105 10.9085 -3.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7618 9.9290 -2.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4559 9.4809 -1.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8744 9.3724 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6549 8.5203 -0.4781 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 7.0721 -0.3241 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 5.9605 -0.0297 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1219 6.4423 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 4.4729 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7829 3.9799 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 2.6154 -0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0803 1.7405 -0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0285 2.2284 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2377 3.5974 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3301 4.0799 1.0971 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 3.1214 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2750 7.4868 3.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 5.4158 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9974 3.8550 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3567 4.8896 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 4.9942 2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8082 6.5746 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2949 5.4855 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5907 8.1991 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8296 9.2008 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9342 6.3619 -4.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 5.3409 -4.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3124 10.3196 -2.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8942 9.2087 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8627 11.3791 -4.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1577 12.1814 -4.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0175 11.2624 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2561 8.7261 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 4.6612 -1.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 2.2320 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 0.6749 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 1.5448 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 2.4210 2.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7028 2.5776 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0661 3.6346 2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 7.9613 3.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 8.2020 3.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5804 6.6276 4.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1324 9.8098 -1.5177 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 32 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 69 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC02049500 $$$$ ZINC02049502 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 7.0676 -1.1757 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 0.2852 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3003 0.4390 -0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 1.6534 -1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 2.5298 -1.6672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 1.9056 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 3.1363 -1.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 3.3659 -1.5472 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7332 2.4808 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 1.1842 -0.8501 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 0.3677 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 -0.7875 -0.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3546 0.9065 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5350 0.2932 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8017 0.9804 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9926 0.5221 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1768 1.1730 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1936 2.2770 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0153 2.7334 -1.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8246 2.0932 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3653 2.9117 -1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5385 2.3910 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7327 3.2172 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4624 2.8734 -2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5601 3.6263 -2.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9350 4.7257 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2036 5.0780 -0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0993 4.3110 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5988 6.2542 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9605 6.5583 1.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 2.5876 -1.0893 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 0.8241 -0.8665 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5963 -0.0148 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 0.3515 0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 -0.7986 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9384 -1.2321 1.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -0.5166 3.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 0.6338 2.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4419 1.0739 1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7095 2.2086 1.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 2.9580 2.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 4.2418 -1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7232 -1.4366 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5794 -1.8194 -1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1474 -1.3117 -0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 0.5723 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 0.9214 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -0.6999 0.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9813 -0.3382 0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0951 0.8229 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0342 3.5916 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 2.4482 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6896 1.3577 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4185 2.4297 0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1735 2.0135 -2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1250 3.3526 -3.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7926 5.3122 -2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5314 4.5758 0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 -1.3592 -0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5248 -2.1310 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 -0.8573 4.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 1.1925 3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 3.8035 2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 2.3186 3.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3517 3.3236 3.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 5.1434 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5811 4.4426 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 3.9391 -2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6671 6.9895 -0.3283 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 32 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 69 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC02049502 $$$$ ZINC02052770 -OEChem-08230709463D 63 65 0 0 0 0 0 0 0999 V2000 -5.6586 5.3211 1.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8780 5.9527 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 6.5118 0.3617 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 7.9188 0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 8.7757 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4911 5.7058 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 6.2513 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1661 5.4586 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2389 4.1015 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 3.5584 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 4.3574 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 3.2514 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8275 1.9024 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0221 1.0529 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1274 1.5601 0.6424 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 -0.2890 0.6989 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 -1.1001 0.6357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9145 -2.3928 0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1141 -3.2459 0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9877 -4.6370 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1144 -5.4296 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3713 -4.8524 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -3.4772 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3883 -2.6660 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8581 -2.8704 0.3747 N 0 3 0 0 0 0 0 0 0 0 0 0 8.8445 -3.5827 0.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 -1.6586 0.3739 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4429 1.3194 0.8282 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8463 0.4746 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0707 0.1368 -1.0147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2308 -0.0408 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1593 0.4394 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4515 -0.0417 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 -1.0071 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9124 -1.4921 -1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 -1.0151 -1.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -1.6252 -2.2182 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.8765 6.0813 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5926 4.9051 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0628 4.5269 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4738 6.7469 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 5.1925 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5341 8.2382 1.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8186 8.0357 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 8.4563 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8943 8.6587 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 9.8224 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 7.2982 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 5.8827 1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5107 2.5132 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 3.9385 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 3.7016 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 -0.6931 0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -2.8427 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0090 -5.0911 0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 -6.5051 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 -5.4804 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0317 1.5201 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 1.1894 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1714 0.3324 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8394 -1.3835 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2121 -2.2455 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 -1.3147 0.4935 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 63 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 M CHG 3 25 1 27 -1 63 -1 M END > ZINC02052770 $$$$ ZINC02056195 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 2.0069 -0.8930 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 -0.3855 2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6325 1.0795 2.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 1.8024 3.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 2.0515 4.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 1.7869 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0937 1.1021 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 1.8018 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4582 3.1839 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 3.8733 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 3.1748 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 5.2321 -0.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1022 5.8697 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 7.2498 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3633 7.8973 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5421 7.1618 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4983 5.7875 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2829 5.1403 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 5.0063 0.1676 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7181 3.7944 0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8271 5.5754 0.2725 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4076 9.2888 0.4563 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4447 9.9311 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 9.3104 1.5914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5390 11.3905 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6118 12.1737 2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 13.4836 2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 14.6193 2.5413 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 15.7652 2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 15.8047 1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 14.6609 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 13.4879 1.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5177 12.1729 0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2279 14.6769 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6400 17.0111 2.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 18.2227 2.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 19.3806 3.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 19.3394 4.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0837 18.1396 4.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5623 16.9760 3.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7649 -0.5355 2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -1.9830 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2294 -0.5221 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 -0.7564 3.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1264 -0.7430 1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 1.2084 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4661 2.7566 3.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 2.5894 5.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9462 2.6454 3.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6794 1.0973 4.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 0.0221 -0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 1.2679 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7441 3.7281 -2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 3.7095 1.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2247 7.8195 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4932 7.6650 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 4.0656 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1314 9.7917 0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 11.8223 2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9479 16.7400 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 14.5169 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 13.8842 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3467 15.6412 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 18.2554 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 20.3203 3.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 20.2475 4.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0145 18.1136 4.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0844 16.0400 3.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 52 1 0 0 0 0 9 10 2 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 57 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 33 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 35 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02056195 $$$$ ZINC02056265 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 -2.2801 -8.0059 -0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -6.6027 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9427 -5.6643 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 -4.3772 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -4.0286 -1.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6319 -4.9657 -2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 -6.2540 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 -2.3880 -1.5615 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 -1.5718 -0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 -2.1313 -2.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -2.3865 -1.0834 N 0 0 3 0 0 0 0 0 0 0 0 0 1.7320 -2.0357 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1645 -0.5933 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 0.3939 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 1.7169 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 2.0534 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 1.0651 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 -0.2577 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 3.7150 0.5246 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 -2.7178 -1.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8830 -4.0130 -2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 -4.3410 -2.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 -3.3822 -3.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -2.0915 -3.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 -1.7445 -2.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3765 -0.3654 -2.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 -0.0938 -2.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 0.5948 -3.5681 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4635 1.9057 -3.5295 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 2.8304 -4.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 4.2098 -4.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 4.5229 -3.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 5.8149 -3.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 6.8028 -4.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6147 6.4949 -4.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 5.2069 -4.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 8.0738 -4.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 9.0130 -5.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6404 10.1449 -5.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 9.5904 -4.3848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 -8.0679 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6459 -8.7016 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 -8.2633 0.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4564 -5.9367 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -3.6439 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 -4.6922 -3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9619 -6.9873 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 -2.6734 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -2.1805 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2103 0.1311 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 2.4884 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 1.3271 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 -1.0293 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 -4.7647 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2545 -5.3502 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 -3.6485 -4.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 -1.3484 -4.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 0.3782 -4.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8663 2.5892 -4.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9379 3.7545 -2.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0852 6.0588 -2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0771 7.2662 -5.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9471 4.9684 -5.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8769 8.5116 -5.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 10.6463 -4.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 10.8613 -5.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 9.7336 -5.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6663 10.0918 -3.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 8.7840 -4.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 10.3068 -5.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > ZINC02056265 $$$$ ZINC02056788 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 0.1026 1.0984 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 1.5820 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6887 3.0101 1.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 3.6052 2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 2.8317 3.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 3.4465 4.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 4.8403 4.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 5.6052 3.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 4.9946 2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 5.7536 1.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5633 5.9082 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6921 5.4636 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9785 6.6175 -0.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 7.1346 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 7.7906 -1.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 7.9482 -3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1691 7.4424 -3.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 6.7792 -2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 8.5967 -4.0882 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1146 2.6268 5.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 3.1996 6.4837 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2791 2.4206 7.5021 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9021 3.0154 8.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 4.2253 8.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5095 2.1774 9.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1070 3.0316 10.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7034 2.4307 11.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7144 1.0486 11.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3214 0.4384 12.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9207 1.2016 13.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9167 2.5788 13.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3033 3.2043 12.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2913 4.6844 12.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0972 5.3595 12.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0928 6.7364 12.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2686 7.4470 12.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4557 6.7826 12.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4729 5.4055 12.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 0.0090 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 1.4971 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 1.4444 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6537 1.1833 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 1.2359 2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 1.7547 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1001 5.3184 5.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 6.6824 3.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 7.0164 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8636 8.1866 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7417 7.5680 -4.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 6.3850 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 1.5496 5.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2218 1.4531 7.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2705 1.5220 9.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7321 1.5752 10.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2477 0.4478 11.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3279 -0.6389 12.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3929 0.7176 14.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3853 3.1711 14.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1779 4.8060 12.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1689 7.2604 12.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 8.5247 12.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3707 7.3424 12.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4004 4.8877 12.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC02056788 $$$$ ZINC02070187 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -12.8213 6.9475 -1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4001 6.3876 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3536 5.3561 -0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1537 4.7494 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0381 3.7399 1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8195 3.1230 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7112 3.5134 0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8256 4.5273 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0456 5.1398 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5117 2.9061 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3219 1.6732 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0873 1.0515 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8969 -0.2075 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9420 -0.8386 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1721 -0.2184 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3637 1.0355 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2854 -0.8954 -1.6902 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.3691 -0.3475 -1.7839 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1178 -2.0005 -2.1742 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6534 -0.8378 -0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 -0.1098 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 1.1024 -0.2504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 -0.7856 -0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1002 -2.1556 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1687 -2.7548 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2746 -2.0614 -0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -0.7415 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 -0.0364 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0313 1.3482 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 2.0078 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 1.3202 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4642 -0.0263 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 -4.2189 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 -4.9771 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 -6.3394 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 -6.9556 0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 -6.2026 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -4.8407 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5433 -8.2973 0.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 -9.0105 0.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5103 6.1491 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1095 7.3580 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8568 7.7343 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7111 7.1860 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1119 5.9771 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9009 3.4360 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7296 2.3365 2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9618 4.8346 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1358 5.9259 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2756 1.5460 0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7935 -1.8164 -1.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3253 1.5199 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 -1.7991 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -2.7553 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 1.8905 -0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 3.0766 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 1.8647 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 -0.5437 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8550 -4.4979 0.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 -6.9277 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 -6.6848 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 -4.2557 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -10.0698 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 -8.6239 1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 -8.8817 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 26 27 2 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 39 40 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC02070187 $$$$ ZINC02074234 -OEChem-08230709463D 64 68 0 1 0 0 0 0 0999 V2000 0.2062 13.8399 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 14.2056 0.3712 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3241 14.1770 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 15.5924 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3803 15.7392 2.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 16.6694 0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 17.9487 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1675 19.0140 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 20.2753 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1135 20.4895 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 19.4139 2.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 18.1569 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 21.8380 2.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1668 22.0216 3.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 22.9938 1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0111 13.0205 1.6668 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 11.5529 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 11.4491 -0.5938 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1674 10.2342 -0.9665 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 9.4920 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 10.3055 1.1627 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 9.9365 2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 9.0660 3.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 8.7003 4.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 9.2090 5.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 10.0804 4.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 10.4456 3.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7650 8.0142 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 7.2841 0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 5.9283 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8886 5.3188 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0112 3.9645 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 3.1617 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 1.7594 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 1.0128 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4039 1.6178 0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 2.9729 0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6085 3.7772 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 5.1787 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 12.8369 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5457 13.8686 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0581 14.5536 -0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 16.5538 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8578 18.8470 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 21.1019 0.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3002 19.5745 3.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0052 17.3268 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2001 23.4138 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8988 23.7325 2.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 22.6333 1.3270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0367 8.6719 2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 8.0202 4.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 8.9249 6.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0236 10.4762 4.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 11.1263 2.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 7.7720 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1999 7.7443 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 5.9324 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 3.5074 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 1.2765 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 -0.0647 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 1.0021 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 3.4280 0.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 5.6608 0.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 39 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC02074234 $$$$ ZINC02074236 -OEChem-08230709463D 71 75 0 1 0 0 0 0 0999 V2000 13.9496 -13.9196 2.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9831 -12.8732 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7274 -11.8812 2.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8816 -10.8710 2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5900 -9.8748 3.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7309 -8.8488 2.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1594 -8.8145 1.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4478 -9.8151 0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3116 -10.8373 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2888 -7.7753 1.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6861 -7.7395 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7963 -6.5289 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1530 -5.3450 -0.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1467 -4.5461 -0.4984 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0819 -5.1810 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -6.4672 0.2008 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6590 -7.5066 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 -8.0533 1.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 -9.0726 2.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 -9.5569 1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 -9.0182 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6112 -7.9945 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 -4.5031 0.1390 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7711 -2.8026 -0.4020 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5890 -2.3765 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1434 -2.7981 -1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 -1.9802 -0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4409 -2.5215 -0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 -0.6431 -0.0513 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 0.1087 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 -0.4996 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 0.2447 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 1.5944 0.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 2.2031 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5868 1.4642 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 -0.0057 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8609 -0.2088 0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0821 0.4172 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 1.2541 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2974 1.4629 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 0.8354 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5071 -14.3913 3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1447 -14.6763 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8857 -13.4365 2.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0471 -13.3562 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4257 -12.4015 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0346 -9.9016 4.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5039 -8.0732 3.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0000 -9.7918 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5395 -11.6132 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0845 -7.0786 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0946 -8.6417 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4729 -7.6864 -0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7294 -7.6789 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3070 -9.4953 3.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 -10.3573 2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 -9.3984 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 -7.5738 -1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 -3.3929 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3255 -3.2241 -2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 -1.7740 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 -1.5536 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 -0.2278 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 2.1754 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5446 3.2576 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5562 1.9402 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6903 -0.8591 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 0.2564 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2542 1.7455 -0.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4703 2.1172 -2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2936 0.9989 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > ZINC02074236 $$$$ ZINC02074237 -OEChem-08230709463D 71 75 0 1 0 0 0 0 0999 V2000 13.8422 -14.4215 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0147 -13.1845 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3102 -12.7339 1.7802 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5219 -11.6352 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8102 -11.1445 2.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0091 -10.0291 2.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9166 -9.3986 1.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6253 -9.8936 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4304 -11.0057 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1051 -8.2683 1.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0079 -7.6034 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0777 -6.4226 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4118 -5.2017 0.3047 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3729 -4.4453 0.3061 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3080 -5.1474 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7231 -6.4349 -0.2080 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9282 -7.5370 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7908 -8.6005 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0023 -9.6818 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3600 -9.7111 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 -8.6558 -2.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 -7.5691 -1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 -4.5467 -0.1303 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -2.8039 0.2786 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6783 -2.3860 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 -2.6875 1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6322 -2.0452 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 -2.6388 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6523 -0.7071 -0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 0.0107 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -0.6645 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0547 0.0464 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0769 1.4291 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 2.1043 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 1.3993 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8746 -0.0347 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6686 -0.2301 -1.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8707 0.4394 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2898 1.2941 -0.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5042 1.4865 0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2981 0.8247 0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1803 -15.2122 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3796 -14.7652 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5562 -14.1682 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3007 -13.4378 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6766 -12.3938 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8822 -11.6351 3.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4550 -9.6472 3.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5502 -9.4066 -0.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9852 -11.3882 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6071 -7.9251 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6204 -8.3053 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9958 -7.2608 -0.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2964 -8.5805 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8914 -10.5075 0.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7478 -10.5598 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -8.6814 -3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3902 -6.7449 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6479 -3.1054 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 -3.2362 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5635 -1.6380 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -1.7443 -0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -0.4781 -0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 1.9827 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 3.1842 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4113 1.9272 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -0.9015 -2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4866 0.2912 -2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2325 1.8128 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 2.1553 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6851 0.9751 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > ZINC02074237 $$$$ ZINC02074240 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 -14.8099 7.6374 2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4883 7.0818 1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5174 7.0713 2.9668 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2787 6.6032 2.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2888 6.5655 3.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0305 6.0907 3.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7567 5.6507 2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7468 5.6938 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0062 6.1635 1.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4821 5.1695 1.7054 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1937 4.7054 0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7619 4.2419 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 4.9740 -0.0420 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 4.2643 -0.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9513 3.0263 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3048 2.9729 0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0657 1.8527 0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0076 1.3355 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7521 0.2292 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5672 -0.3566 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6333 0.1596 2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8823 1.2625 2.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 1.6891 0.4792 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2694 2.5382 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 1.5614 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 0.3947 0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 1.9831 -0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 3.3038 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8291 3.5705 -1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0570 4.8747 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 5.9134 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 5.6506 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1634 4.3491 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2101 1.1006 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 1.3047 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 0.4289 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -0.6435 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 -0.8459 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 0.0227 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1643 7.0090 3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6565 8.6535 2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5505 7.6454 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1339 7.7102 1.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6417 6.0657 1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5019 6.9077 4.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2599 6.0614 4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5333 5.3563 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7777 6.1930 0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7895 5.1432 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3506 5.5227 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8578 3.8780 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1556 1.7954 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4822 -0.1761 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1531 -1.2192 1.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4913 -0.2998 3.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1527 1.6650 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1043 3.3495 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3312 2.9448 -0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 2.7594 -2.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 5.0832 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0280 6.9320 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 6.4639 0.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 4.1445 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 2.1446 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 0.5843 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1568 -1.3245 0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 -1.6844 -1.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 -0.1359 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > ZINC02074240 $$$$ ZINC02074241 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 -8.0244 20.3055 -5.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6733 19.0730 -4.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9710 18.1306 -5.6282 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5831 16.9706 -5.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8974 16.0123 -5.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5035 14.8338 -5.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7937 14.6086 -3.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4849 15.5663 -3.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8731 16.7466 -3.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 13.4148 -3.2117 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7015 13.1776 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1674 11.8295 -1.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 11.5823 -0.9063 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 10.3266 -0.6635 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9639 9.6965 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8354 10.6358 -1.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1417 10.4216 -1.9224 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4548 10.6588 -3.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7407 10.4410 -3.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7185 9.9991 -2.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4109 9.7675 -1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1253 9.9776 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2673 7.9678 -0.8242 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6783 7.4297 -0.1447 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8727 7.7565 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 8.0423 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 5.9267 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7037 5.3071 -0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 5.2708 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 3.8749 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4796 3.1658 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 1.7743 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 1.0756 0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4083 1.7606 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 3.1773 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 3.8599 -1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6530 3.1540 -1.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 1.7606 -1.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 1.0656 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1091 20.7618 -6.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6543 20.0085 -6.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5601 21.0243 -5.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5886 18.6167 -4.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0434 19.3700 -3.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 16.1876 -6.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 14.0878 -5.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7153 15.3898 -2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4067 17.4935 -3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9157 12.7443 -3.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7813 13.2006 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2358 13.9533 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6927 11.0089 -3.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9838 10.6211 -4.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7244 9.8341 -3.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1767 9.4223 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8856 9.7961 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4962 9.1295 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 7.7156 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5267 7.7183 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 5.7687 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2922 3.6962 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 1.2398 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4666 -0.0042 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 4.9397 -1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 3.6818 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 1.2243 -2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -0.0143 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC02074241 $$$$ ZINC02074306 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 5.2663 -0.2322 -6.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 -0.4900 -5.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 -0.0315 -4.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1666 -0.2663 -3.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2925 -0.9637 -2.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0871 -1.4282 -3.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -1.1850 -4.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -1.2036 -1.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9954 -0.7171 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 -1.1769 0.9794 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6099 -1.9218 0.6064 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6594 -1.9719 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8306 -2.8603 -1.6761 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8327 -3.5992 -0.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9311 -4.4294 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0270 -4.5132 -2.1811 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8069 -5.0786 -0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7676 -5.9273 -0.7481 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1573 -7.0792 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1004 -7.9179 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6668 -7.6038 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2817 -6.4502 -2.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3346 -5.6136 -1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5995 -8.4271 -2.4140 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9486 -9.5974 -1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9883 -10.3815 -2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5988 -11.3560 -3.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5524 -12.0715 -4.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8956 -11.8202 -3.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2852 -10.8496 -2.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3315 -10.1301 -2.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7901 0.1874 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6006 -0.6043 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4162 0.0618 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -0.6442 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 0.0354 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 1.4179 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 2.1239 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 1.4491 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6285 -1.0536 -7.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 -0.1565 -6.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 0.7000 -6.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5120 0.5111 -5.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1073 0.0921 -2.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4071 -1.9750 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 -1.5423 -4.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2713 -2.8095 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2031 -4.2333 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7721 -4.9584 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7200 -7.3215 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4001 -8.8165 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7225 -6.2066 -3.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0346 -4.7158 -2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3499 -9.3060 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0616 -10.2144 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5494 -11.5554 -3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2480 -12.8296 -4.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6407 -12.3818 -4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3347 -10.6533 -2.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 18.6359 -9.3719 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7953 0.8171 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 0.8158 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 -1.7241 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 -0.5138 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9361 1.9474 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 3.2038 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 2.0009 -0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC02074306 $$$$ ZINC02078903 -OEChem-08230709463D 66 69 0 1 0 0 0 0 0999 V2000 9.9674 -3.3766 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3564 -2.8596 1.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2650 -1.7831 2.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2164 -4.0164 2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9977 -2.2711 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0035 -3.0634 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7576 -2.5310 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5011 -1.1897 0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5101 -0.3947 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7499 -0.9412 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1687 -0.6124 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 -1.3057 0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9242 0.6829 0.8444 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 1.2001 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 0.4013 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 0.9092 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0870 2.2290 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2027 3.0285 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 2.5142 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 2.7747 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 2.0771 0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 4.0469 -0.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8047 4.5169 -0.3690 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3963 3.7492 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2753 5.1167 0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 5.8826 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8447 6.4365 2.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 6.2164 3.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0006 5.4465 2.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 4.8963 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8600 5.5618 -1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8506 6.1470 -1.7837 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1391 5.8720 -2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2791 5.1143 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4751 5.4146 -2.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5467 6.4557 -3.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 7.2068 -3.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2196 6.9224 -3.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0671 -2.5525 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9501 -3.8022 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3201 -4.1435 -0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8297 -1.4147 3.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2477 -2.2087 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3647 -0.9590 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5692 -4.7833 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1992 -4.4420 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7812 -3.6480 3.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2033 -4.1009 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -3.1504 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3194 0.6448 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5302 -0.3283 2.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 1.2550 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 -0.6181 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5971 0.2890 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 4.0483 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 3.1313 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 6.0512 1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 7.0382 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4757 6.6463 4.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0113 5.2746 2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2424 4.2944 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2238 4.2987 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3572 4.8327 -2.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4852 6.6829 -3.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4855 8.0176 -4.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 7.5090 -3.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC02078903 $$$$ ZINC02078904 -OEChem-08230709463D 66 69 0 1 0 0 0 0 0999 V2000 13.4102 6.2350 -3.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3355 5.3603 -2.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5332 6.2312 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4322 4.2949 -2.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9872 4.6904 -1.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5862 3.8484 -2.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3530 3.2323 -2.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5093 3.4598 -1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9181 4.3143 -0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1560 4.9198 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1864 2.8036 -1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8311 2.0640 -2.6823 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3742 3.0253 -0.7331 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0901 2.4850 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8582 1.2307 -1.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5909 0.6937 -1.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5359 1.4102 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 2.6725 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0422 3.2011 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1769 0.8384 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -0.2566 -1.1581 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1612 1.5302 -0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 0.9058 -0.1398 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0457 -0.0883 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 1.2970 -1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 2.5910 -1.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 2.9487 -3.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 2.0148 -3.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 0.7221 -3.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 0.3633 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 1.3648 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 2.3865 1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 0.5729 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -0.6638 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4541 -1.4016 1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2534 -0.9171 2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 0.3080 2.9902 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9039 1.0557 2.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6289 6.9940 -3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3854 6.7195 -3.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2694 5.6145 -4.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4800 5.6081 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5084 6.7157 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7519 6.9902 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2914 3.6744 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4074 4.7794 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3790 3.6717 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2399 3.6733 -3.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0412 2.5753 -3.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2682 4.4980 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4753 5.5777 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6837 3.5610 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6736 0.6779 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 -0.2800 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 3.2303 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 4.1742 0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1890 3.3217 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3639 3.9586 -3.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7184 2.2950 -4.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 -0.0075 -3.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7101 -0.6466 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 -1.0415 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6755 -2.3584 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0965 -1.4979 2.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6067 0.6796 3.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 2.0119 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC02078904 $$$$ ZINC02085256 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 16.2058 -7.7708 -4.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2777 -7.1224 -2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2527 -6.1773 -2.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3179 -5.5771 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4095 -5.9316 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4317 -6.8811 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3686 -7.4734 -1.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3080 -8.5038 -2.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4758 -5.3303 0.8873 N 0 0 3 0 0 0 0 0 0 0 0 0 16.3672 -3.8746 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9131 -3.4812 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2864 -3.2913 2.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9554 -2.9315 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2408 -2.7592 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8776 -2.9579 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2106 -3.3119 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8144 -2.3737 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2611 -2.2061 2.2424 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1272 -2.2081 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8042 -1.7562 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8914 -2.1989 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5857 -1.7503 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1868 -0.8617 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0945 -0.4149 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4005 -0.8633 1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 -0.3744 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7690 -1.4893 1.2026 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -0.7933 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 -1.3984 1.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1576 -0.8499 1.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3895 0.2999 1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6453 0.9047 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 0.3622 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6773 -6.2630 2.2408 S 0 0 0 0 0 0 0 0 0 0 0 0 17.3857 -7.4091 1.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 17.2522 -5.3881 3.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 14.9966 -6.7251 2.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5552 -7.1841 -4.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2047 -7.8175 -4.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8055 -8.7797 -4.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9611 -5.9051 -3.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0766 -4.8358 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7213 -7.1558 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4188 -8.0095 -2.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6833 -9.2133 -2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0549 -9.0338 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8469 -3.4007 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8585 -3.5498 1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8405 -3.4246 3.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4674 -2.7833 3.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3291 -2.8309 -1.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7057 -3.4617 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5503 -2.4023 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2021 -2.8935 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8754 -2.0942 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7809 0.2825 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1079 -0.5172 1.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3556 -0.3574 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7324 0.6310 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 -2.2966 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9681 -1.3195 2.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3821 0.7239 1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 1.8023 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7220 0.8348 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4697 -7.1588 1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0465 -7.4554 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4636 -5.8387 3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC02085256 $$$$ ZINC02089084 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 8.7397 0.8198 -2.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2358 0.8392 -2.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 1.8138 -3.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 1.8355 -3.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4726 0.8829 -3.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1041 -0.0972 -2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 -0.1126 -2.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1795 -1.1704 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -1.0616 -1.6314 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9116 -2.2697 -2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6298 -1.9852 -3.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 -0.8818 -3.0199 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0397 -2.9568 -3.8002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8011 -2.7224 -4.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 -3.7487 -4.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3526 -3.5126 -5.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6483 -2.2587 -5.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7223 -1.2362 -5.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -1.4643 -4.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9825 -2.0061 -6.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8621 -2.3570 -8.0372 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 -2.0186 -8.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4777 -1.5929 -7.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7421 -1.3222 -8.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0190 -1.4866 -9.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0297 -1.9160 -10.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7612 -2.1822 -10.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -0.8395 -0.0412 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9083 0.0479 0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 -2.1309 0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 0.0141 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 -0.6983 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0069 -0.0286 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 1.3534 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1670 2.0658 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3761 1.3962 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0577 1.4234 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0820 -0.2063 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1671 1.2283 -3.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1891 2.5597 -4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 2.5979 -4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3951 0.9000 -3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3940 -2.0359 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1118 -0.7705 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5311 -1.4701 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6810 -2.5734 -3.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7452 -3.0707 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4736 -3.8185 -3.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1035 -4.7295 -4.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -4.3091 -5.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -0.2581 -5.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -0.6652 -4.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7353 -2.6545 -5.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 -0.9641 -6.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2634 -1.4689 -6.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5171 -0.9864 -7.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0102 -1.2788 -9.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2494 -2.0429 -11.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -2.5175 -10.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2351 -1.7781 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9186 -0.5852 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9623 1.8767 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 3.1456 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 1.9527 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > ZINC02089084 $$$$ ZINC02089098 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 8.5129 -0.7915 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2866 -0.4546 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0950 0.1189 1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8869 0.4291 2.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8722 0.1709 3.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0635 -0.4075 3.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2759 -0.7200 1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4837 -1.3001 1.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2271 -1.9900 2.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8009 -2.1959 3.5698 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5575 -2.4953 2.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0465 -2.2644 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2904 -2.7326 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0569 -3.4455 1.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5706 -3.6817 2.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3299 -3.2112 2.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3110 -3.9223 0.9693 N 0 0 3 0 0 0 0 0 0 0 0 0 16.5888 -4.2561 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2260 -5.6965 -0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2007 -6.6751 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8673 -7.9968 -0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5606 -8.3397 -1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5862 -7.3616 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9185 -6.0389 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6952 -4.8095 -1.0561 Cl 0 0 0 0 0 0 0 0 0 0 0 0 17.4906 -4.1128 2.1159 S 0 0 0 0 0 0 0 0 0 0 0 0 18.7128 -3.9568 1.4081 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1351 -3.2111 3.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 17.3134 -5.8254 2.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 1.0556 3.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4009 -0.2482 3.6186 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9520 0.6338 4.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 -0.0584 4.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 0.6361 4.8713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 2.0189 4.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8051 2.7111 4.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9424 2.0233 4.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9655 0.0620 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1781 -1.6518 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5589 -1.0283 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3251 0.3255 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7083 0.4185 4.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8309 -0.6127 4.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7864 -1.2060 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4504 -1.7157 0.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6706 -2.5508 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1679 -4.2344 3.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9533 -3.3944 3.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9980 -3.6121 -1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6487 -4.1066 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 18.2223 -6.4074 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6285 -8.7615 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3013 -9.3721 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5657 -7.6295 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3172 -6.4969 1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1433 -6.0758 3.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3732 -5.9326 3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1839 1.6564 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 1.6912 4.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 -1.1382 4.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2006 0.0988 5.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 2.5593 5.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 3.7908 4.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 2.5645 3.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 30 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC02089098 $$$$ ZINC02089125 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 9.8759 2.3366 5.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8640 1.4202 5.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4278 0.3730 5.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3342 -0.4675 5.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6761 -0.2614 3.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1159 0.7888 3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2062 1.6267 3.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8314 -1.3328 3.0696 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6262 -1.9025 4.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3947 -0.5992 1.9908 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9671 -2.5750 2.3971 N 0 0 3 0 0 0 0 0 0 0 0 0 12.4668 -2.4605 1.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0449 -1.9618 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 -1.7252 2.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3757 -1.7786 -0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0985 -1.2073 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7186 -0.3781 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4593 0.1883 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5727 -0.0780 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 -0.9034 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2079 -1.4685 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6157 -2.3681 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1973 0.5376 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0485 -0.5699 0.8136 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 0.2797 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3741 -0.2857 1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 0.3832 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0844 1.6142 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 2.1800 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4192 1.5171 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7147 -3.7332 3.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5484 -4.8361 3.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2988 -5.9776 3.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2148 -6.0267 4.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3786 -4.9325 4.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6247 -3.7851 4.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8074 -2.7163 4.1237 F 0 0 0 0 0 0 0 0 0 0 0 0 10.4077 3.1706 6.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1703 2.7170 5.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3348 1.7848 6.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1605 0.2117 6.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7750 -1.2855 5.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3863 0.9525 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7655 2.4447 3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5011 -3.4376 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0887 -1.7590 0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7795 -2.0428 -0.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4092 -0.1727 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1650 0.8371 1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2544 -1.1062 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0720 -1.7709 -3.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3338 -3.1054 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 -2.8785 -2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 0.6893 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 1.4968 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 -1.2473 1.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7129 -0.0556 1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 2.1330 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 3.1413 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 1.9593 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3931 -4.8007 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9494 -6.8343 3.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0204 -6.9220 5.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5325 -4.9743 5.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 M END > ZINC02089125 $$$$ ZINC02089175 -OEChem-08230709463D 53 57 0 0 0 0 0 0 0999 V2000 6.7997 -3.2961 0.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4117 -2.8306 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 -3.1028 1.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 -2.7478 1.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2019 -2.9835 2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8906 -2.6232 1.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5443 -2.0250 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 -1.7946 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 -2.1505 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -1.6587 0.5337 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 -0.4103 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6028 -0.3934 0.4106 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9697 -1.6263 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2175 -2.0119 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4027 -3.3275 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 -3.8279 -1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 -5.0560 -2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7521 -5.8092 -2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7178 -5.3095 -1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5472 -4.0844 -0.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9387 -7.1338 -2.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9307 -7.7889 -2.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7580 -2.4695 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 -3.6443 -0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 0.7460 1.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 2.0301 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 3.0035 1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 4.3794 2.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 5.1890 2.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 4.7074 2.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 3.3742 2.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1456 2.5409 2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0898 0.8165 1.8466 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6406 2.4664 0.9569 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5225 -3.0885 0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0885 -2.7640 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 -4.3675 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 -3.3627 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4343 -1.7592 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -3.4492 3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 -2.8070 2.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2460 -1.3333 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5841 -1.9672 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 -1.3452 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5583 -3.2443 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8646 -5.4439 -3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5992 -5.8929 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2932 -3.6989 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 4.7879 1.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3330 6.2327 2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 5.3707 3.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0906 2.9872 3.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0088 -7.6160 -3.7289 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 43 1 0 0 0 0 10 23 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 23 24 2 0 0 0 0 25 33 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC02089175 $$$$ ZINC02092239 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 10.3032 4.3877 5.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9735 4.2666 4.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9372 5.3259 3.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6124 5.2066 2.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2513 5.9741 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9297 5.8434 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5098 6.5380 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0005 4.9734 -0.1904 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3288 4.1811 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5996 4.2594 2.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9058 3.4407 2.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9658 2.5662 2.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 2.4845 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3751 3.2840 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 1.6099 0.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4823 2.0337 0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 3.1135 1.1228 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 1.1626 0.0694 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3621 0.2179 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 0.8920 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7041 -0.0771 -1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -1.4090 -2.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -1.9567 -2.6126 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5855 -2.9024 -2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1928 -0.9654 -2.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 0.2549 -2.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 1.4460 -2.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5787 1.4202 -3.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 0.2188 -3.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4662 -0.9678 -3.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 1.8446 0.1782 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 1.1273 0.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0136 -0.0851 0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 1.7544 0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4046 0.9188 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6300 1.7890 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 2.1184 1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2561 2.9207 1.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8784 3.3853 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3768 3.0512 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2525 2.2533 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 1.5500 3.5966 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.7063 5.3798 6.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3968 4.2366 6.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0414 3.6330 6.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5704 3.2745 4.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8798 4.4177 3.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3403 6.3180 4.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0309 5.1748 4.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0038 6.6824 1.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1126 3.5003 4.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1614 3.2120 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 1.8267 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7139 0.4655 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -1.9658 -1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 2.3846 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 2.3420 -3.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 0.2145 -4.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9209 -1.8977 -3.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0768 2.8125 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4520 0.3388 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 0.2420 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 1.7521 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6482 3.1814 2.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7566 4.0090 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8632 3.4139 -1.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8606 1.9923 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 50 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > ZINC02092239 $$$$ ZINC02093077 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 4.0154 5.3685 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 5.4044 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 6.7057 1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 5.3314 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 4.2730 1.6865 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 3.0451 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 2.9222 0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 1.9521 1.8614 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 0.6160 1.3565 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7132 -0.1366 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 0.4650 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 0.5278 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -0.5164 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -0.0722 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 -0.6419 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 1.3038 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3087 1.7401 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 3.1055 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 4.0127 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 3.5875 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 2.2448 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 0.4307 1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3952 1.3946 1.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1903 -0.8056 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 -0.9011 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 -1.2342 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4752 -1.3289 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2888 -1.1008 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7546 -1.2007 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4975 -0.9617 2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8402 -0.6363 3.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5028 -0.4271 4.2291 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5028 -0.5493 3.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7138 -0.7696 2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 -0.6719 2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4108 -1.5463 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9846 -2.6581 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5963 -2.9710 -2.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6386 -2.1929 -2.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0700 -1.0930 -2.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4624 -0.7653 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 5.4205 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 6.2178 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 4.4415 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 6.7313 2.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 7.5550 1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 6.7577 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3840 4.4044 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 6.1807 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 5.3570 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 2.0502 2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9546 -0.4944 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 1.2713 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 -1.5536 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 3.4437 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 5.0690 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 4.3165 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 1.9240 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4890 -1.4149 -0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9179 -1.5835 -1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5753 -1.0242 1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8790 -0.4184 3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1745 -3.2692 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2640 -3.8280 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1174 -2.4449 -3.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8839 -0.4895 -2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7996 0.0938 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 35 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 34 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 62 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > ZINC02093077 $$$$ ZINC02093623 -OEChem-08230709463D 76 80 0 1 0 0 0 0 0999 V2000 10.1753 -0.8891 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5301 -0.9105 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3187 -1.0289 0.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7352 -1.0497 2.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3378 -0.9435 2.3757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7318 -0.9712 3.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5526 -1.0890 4.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9468 -1.1859 4.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6720 -1.2911 5.5671 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4950 -1.1646 3.3694 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9754 -1.1156 6.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8910 0.2904 6.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9522 0.8260 7.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 2.1174 7.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7361 2.8697 7.6947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6727 2.3321 6.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7502 1.0426 6.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2385 -0.8655 3.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 -0.8299 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1526 -0.8116 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -0.7330 1.3267 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 0.5008 1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4160 1.4535 1.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1870 0.6970 1.4607 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7178 -0.1025 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 0.6689 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 0.7418 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 -0.2959 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 0.1567 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7721 -0.4071 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 1.5318 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3450 1.9587 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6414 3.3211 0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 4.2345 0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6978 3.8186 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 2.4786 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 1.9893 2.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 3.1277 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 3.0823 0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0480 4.3153 2.0916 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 5.4998 1.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 5.5871 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1558 6.7443 2.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 5.4160 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4084 0.1395 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0935 -1.4759 -1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4906 -1.3153 -2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3915 -1.1051 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9778 -1.5539 6.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6164 -1.7134 6.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8417 0.2368 7.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7074 2.5373 8.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6757 3.8774 8.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 2.9198 6.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9194 0.6226 5.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9433 0.1835 3.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7400 -1.4020 3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9522 -1.3015 4.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5496 -0.7196 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 -0.2559 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0635 1.5208 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 -1.3343 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 3.6521 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 5.2885 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4891 4.5524 0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0462 2.1647 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 2.0255 2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9929 5.6468 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4915 6.4763 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 4.7005 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 6.6820 3.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 7.6335 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 6.8039 2.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 4.5294 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5324 6.3052 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4878 5.3538 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 20 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 48 1 0 0 0 0 4 10 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 19 2 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 37 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 32 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 43 73 1 0 0 0 0 44 74 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 M END > ZINC02093623 $$$$ ZINC02097095 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -15.3401 14.5109 -1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3364 13.5475 -1.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8831 13.7215 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9641 12.8439 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4913 11.7772 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9496 11.6106 -1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8720 12.4934 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5082 10.8349 0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0710 9.8451 -0.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1372 8.9500 0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6831 7.9219 -0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0830 7.7716 -1.8401 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6786 6.9591 -0.1260 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0005 7.4964 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4103 5.8725 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7323 6.1959 -1.4670 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5678 5.2646 -0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4892 5.2049 0.7809 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5267 4.4268 1.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9309 3.9526 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5745 4.4662 -1.0254 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2768 4.2243 -2.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 4.6535 -2.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 4.4083 -4.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6895 3.7471 -5.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 3.3234 -4.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1915 3.5603 -3.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7559 3.0091 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 3.7804 0.0454 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 3.1214 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 1.7435 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 1.7615 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 3.1666 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0791 3.8581 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0841 5.2616 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0965 5.9399 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 5.2608 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 3.9005 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8156 15.3331 -2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9614 13.9929 -2.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9694 14.9037 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2495 14.5467 0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6106 12.9813 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5850 10.7906 -2.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2298 12.3638 -3.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1522 10.9687 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8174 9.0702 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6838 5.1761 1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9802 6.3321 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0884 5.3352 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3576 5.1745 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 4.7378 -4.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4602 3.5608 -6.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 2.8072 -5.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1335 3.2289 -2.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 2.3852 -0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7858 2.3768 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5402 4.7499 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 1.1760 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1015 1.2257 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 5.8009 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 7.0198 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2359 5.8223 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3066 3.3875 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC02097095 $$$$ ZINC02097305 -OEChem-08230709463D 63 67 0 1 0 0 0 0 0999 V2000 3.0617 12.1879 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 11.6723 0.0350 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5453 12.0256 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 10.1654 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3970 9.5674 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 9.4820 0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 8.0811 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 7.4230 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 5.9488 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 5.2602 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 3.9038 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 3.1669 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1632 1.7621 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 1.7454 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 3.1052 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0936 3.8485 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 5.2511 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 12.2856 0.6072 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5975 14.0144 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4635 14.6001 0.3558 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 15.8713 0.5105 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7698 16.1733 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 15.0003 1.0414 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 14.8432 1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1607 15.1739 2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4695 15.0123 3.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4190 14.5333 2.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0603 14.2084 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7519 14.3621 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 17.5559 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0389 17.8797 2.6272 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4355 19.1166 3.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0733 20.0387 2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 21.2626 2.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2219 21.5666 4.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5918 20.6490 4.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 19.4252 4.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0529 13.2779 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 11.8346 -2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 11.8186 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3360 9.9601 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1331 7.9553 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 5.8185 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2982 3.3895 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1023 1.2289 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1531 1.1769 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2419 3.6111 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 5.7828 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 15.5530 3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7525 15.2652 4.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4427 14.4123 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8041 13.8345 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4722 14.1079 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3620 17.5906 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7815 18.2804 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5972 17.2351 3.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2633 19.8001 1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9520 21.9816 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5285 22.5230 4.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 20.8897 6.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7064 18.7088 5.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC02097305 $$$$ ZINC02098113 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 1.1601 -6.2833 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -4.7639 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -4.1325 -0.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7727 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -2.0960 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -0.7151 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -0.6823 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 -2.0633 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3952 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 2.1448 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 3.6226 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 4.3867 -1.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5476 5.5940 -0.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 5.6703 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 4.4128 1.1214 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8881 4.0157 2.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0440 3.1333 2.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0507 2.7398 4.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0664 3.2326 5.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9933 4.1158 4.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9067 4.5088 3.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 7.1178 1.6114 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0095 8.3307 0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8653 8.3168 -0.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 7.9803 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 9.7050 0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 9.8271 2.0626 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 10.7984 0.1327 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 12.0760 0.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 13.1287 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 14.4735 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 14.6177 1.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4785 15.8781 2.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 16.9995 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 16.8636 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2088 15.6089 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4316 18.5827 2.3469 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6157 -6.5887 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5984 -6.5787 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -6.7648 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -4.4584 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 -4.4685 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 -2.6491 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 -0.1883 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -0.1301 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1737 -2.5910 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 1.8687 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 1.8846 0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8083 1.8941 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 2.7515 2.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6721 2.0504 4.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 2.9268 6.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 4.4991 5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 5.1987 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 7.9942 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 8.7107 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1566 6.9863 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3116 10.7007 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 13.0200 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5237 13.7439 2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 15.9909 3.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 17.7421 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4755 15.5042 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC02098113 $$$$ ZINC02115886 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 3.2833 1.5255 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 1.2676 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 2.0587 0.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 1.9460 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7028 1.2070 -1.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 2.7241 -0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1613 3.5706 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 4.2994 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 4.1862 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 3.3401 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 2.6128 -2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3672 4.9214 -1.0803 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 5.2284 0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4721 4.9974 1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3352 5.8406 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4602 7.1915 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7417 7.7805 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 9.1230 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2017 9.7370 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3465 8.9355 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5950 9.5192 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7178 10.8933 -0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5903 11.6928 -0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3345 11.1251 -0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4756 5.0374 0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3598 3.6958 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2587 3.1802 0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5710 2.8515 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8372 3.4400 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9635 2.6464 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8417 1.2688 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5913 0.6781 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4547 1.4607 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7455 0.6516 -0.0717 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1970 0.9317 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5391 2.5834 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 1.2452 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 0.2097 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0612 1.5480 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4989 3.6558 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 4.9571 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 3.2546 -2.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4451 1.9570 -2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7329 5.2127 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5785 7.8125 -0.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6234 7.1595 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9842 9.7440 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2523 7.8629 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4797 8.9024 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6988 11.3442 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6945 12.7641 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4557 11.7502 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3509 5.4453 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9343 4.5145 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9433 3.1008 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7274 0.6522 -0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5035 -0.3974 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 M END > ZINC02115886 $$$$ ZINC02121130 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 -7.7191 -0.1919 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1988 -0.5245 0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2284 -1.3844 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 -1.2933 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9785 0.7056 -0.6013 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0939 1.5792 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5216 1.3208 0.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8431 2.7404 -0.7213 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8806 3.6910 -0.1592 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8109 4.5641 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3459 4.1253 1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6388 4.8903 1.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6159 6.2633 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7996 6.9662 0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0122 6.2947 0.8953 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0326 4.9178 1.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8460 4.2188 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1782 6.9846 0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0811 8.3999 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4642 8.9899 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0729 9.1201 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3437 9.6564 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0015 10.0726 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3906 9.9476 1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1221 9.4061 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5284 3.0339 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4403 1.8289 -0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 3.7878 0.0439 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 3.1388 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 2.5390 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 1.8789 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 1.8129 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4855 1.1162 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 1.0856 1.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 1.7169 2.2172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3939 1.6827 3.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 2.3541 2.2293 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7703 2.4207 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 3.0829 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6579 0.3558 1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8844 -1.1154 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9856 0.4207 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8577 -1.6213 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3937 -2.3078 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1672 -0.8366 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1475 -0.6807 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0463 -2.2167 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5103 -1.5302 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3000 2.9467 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5009 3.2442 1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5871 4.7624 1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 6.7861 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7812 8.0381 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9752 4.3928 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8613 3.1469 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5613 8.8346 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5264 8.6181 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5571 8.7991 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8211 9.7537 -1.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9929 10.4950 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9046 10.2727 2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6448 9.3084 2.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 2.5940 -2.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 1.4127 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8434 0.6386 -0.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 0.5797 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 3.5531 2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 39 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 38 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC02121130 $$$$ ZINC02122185 -OEChem-08230709463D 64 69 0 0 0 0 0 0 0999 V2000 -2.2013 0.3947 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 1.3084 0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 0.7971 1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8134 1.6329 2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 2.9803 1.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 3.4966 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 2.6552 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 4.8617 0.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 5.5035 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4201 4.9216 0.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 6.9440 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 7.4079 -0.1253 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 7.9519 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 8.0726 1.9831 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7125 8.3933 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5243 8.9785 1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9043 9.3160 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4310 9.4090 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7443 9.7432 0.1951 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1284 9.8822 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0040 9.6169 2.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0994 9.6901 3.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3048 10.0129 4.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4179 10.2696 3.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3362 10.2059 2.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6289 9.9305 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6791 11.3924 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6481 12.2102 -0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7175 13.5355 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8074 14.0886 -1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8518 15.4514 -2.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9545 15.9521 -3.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9890 15.1332 -3.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9157 13.8092 -3.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8256 13.2560 -2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7813 11.8932 -2.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0479 7.9693 -0.9023 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 7.2785 -1.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 6.8092 -2.3464 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0475 0.3516 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5347 0.7767 -0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7866 -0.6051 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 -0.2566 1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 1.2313 2.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 3.6320 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9343 3.0539 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 5.3462 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 7.5538 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9150 7.0310 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1497 9.1936 2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8852 9.2414 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2341 9.4906 4.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3831 10.0660 5.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3577 10.5213 3.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2089 10.4076 1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2483 9.3592 -1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6313 9.5838 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3517 11.7866 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4709 14.1580 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5940 16.0980 -1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9910 16.9997 -3.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2887 15.5557 -4.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1619 13.1869 -3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0383 11.2468 -2.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 38 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 M END > ZINC02122185 $$$$ ZINC02148207 -OEChem-08230709463D 68 73 0 1 0 0 0 0 0999 V2000 -1.4774 -0.6693 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -0.1251 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 1.3031 -0.2038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1060 1.9448 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1406 1.3062 -0.3329 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 3.3483 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 4.0150 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3691 5.3414 -0.1324 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3123 6.1136 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 5.6476 -0.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 6.5356 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 6.1701 -0.3231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6412 7.9629 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 9.0502 -0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 10.3538 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 10.6545 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 12.0598 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6500 12.9271 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 14.2733 -0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1711 14.7941 -0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9268 13.9619 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 12.5862 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6311 11.5252 -0.4239 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0898 11.6227 -0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 11.4409 -1.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 11.1318 -2.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 10.9647 -4.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2905 11.1066 -4.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2311 11.4156 -3.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8433 11.5777 -2.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8515 11.9027 -1.2701 N 0 3 0 0 0 0 0 0 0 0 0 0 -7.0340 11.9323 -1.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4987 12.1406 -0.1288 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1413 7.8873 -0.1387 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 4.1650 -0.2706 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7413 3.8670 0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 3.8017 -1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4921 4.3592 -2.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1709 4.0226 -3.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2297 3.1355 -3.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6072 2.5820 -2.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 2.9153 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 3.2372 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 -1.7587 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9467 -0.3387 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 -0.2982 -1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 -0.4557 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5235 -0.4962 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5332 8.9187 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 9.9465 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 12.5312 -0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3037 14.9398 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 15.8619 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9200 14.3767 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5465 10.8471 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 12.6025 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 11.0206 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 10.7228 -4.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5942 10.9756 -5.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2698 11.5262 -3.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 5.0552 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8757 4.4548 -4.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7617 2.8745 -4.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4344 1.8889 -2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 2.4829 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7609 2.6927 -1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 3.9250 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5953 2.5314 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 35 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 9 34 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 23 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 61 1 0 0 0 0 39 40 1 0 0 0 0 39 62 1 0 0 0 0 40 41 2 0 0 0 0 40 63 1 0 0 0 0 41 42 1 0 0 0 0 41 64 1 0 0 0 0 42 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 43 68 1 0 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC02148207 $$$$ ZINC02150029 -OEChem-08230709463D 69 72 0 0 0 0 0 0 0999 V2000 3.1329 -0.3193 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 1.0476 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4284 1.3103 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 1.0634 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 0.2499 1.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1635 0.2687 2.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6625 1.0929 3.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 1.9067 3.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3409 1.8918 2.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 2.1192 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 3.4522 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 4.4363 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 4.0864 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 2.7483 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 1.7679 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 5.0528 -0.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9961 6.4091 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2022 7.3468 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8255 7.2101 -1.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9208 7.9795 -1.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1895 7.4994 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3045 8.2797 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1560 9.5506 -2.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8810 10.0263 -2.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7726 9.2392 -2.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1894 9.8286 -2.7713 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.3418 10.3867 -2.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2021 11.5670 -3.0768 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3292 12.3616 -3.3237 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1842 13.5869 -3.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0754 14.0025 -4.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 14.3754 14.4268 -4.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6595 13.9703 -3.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7431 14.7847 -4.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5779 15.9799 -4.6092 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3852 16.4505 -4.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2473 15.7010 -4.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3311 6.2622 -0.9443 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6609 5.8338 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3681 -1.0944 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 -0.3307 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 -0.5064 0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 2.2840 -0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 1.2988 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 0.5352 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 -0.3971 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6885 -0.3636 3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 1.1042 4.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 2.5539 4.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 2.5276 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 3.7241 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 5.4773 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 2.4734 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 0.7261 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3238 6.6078 -1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 6.5768 0.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8717 8.3766 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9167 7.0892 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2884 7.9084 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7630 11.0081 -3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3269 10.0175 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2140 12.0300 -3.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8019 12.9943 -3.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7391 14.4395 -3.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2966 17.4356 -5.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2733 16.0932 -4.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2531 5.8192 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1122 6.5229 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6318 4.8327 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > ZINC02150029 $$$$ ZINC02150576 -OEChem-08230709463D 71 75 0 1 0 0 0 0 0999 V2000 4.0154 5.3685 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5408 5.4045 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0985 6.7057 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 5.3314 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 4.2730 1.6865 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3081 3.0451 1.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 2.9222 0.2278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8458 1.9521 1.8614 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1714 0.6160 1.3565 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7132 -0.1366 1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 0.4650 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1307 0.5278 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2884 -0.5164 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 -0.0722 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 -0.6419 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 1.3038 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3087 1.7401 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5949 3.1055 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5730 4.0128 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7478 3.5875 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 2.2448 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 0.4307 1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3952 1.3946 1.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1903 -0.8056 1.3241 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5411 -0.9011 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1181 -1.2342 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4753 -1.3283 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2886 -1.1008 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7549 -1.2007 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4980 -0.9613 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8406 -0.6363 3.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5028 -0.4269 4.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5030 -0.5493 3.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7138 -0.7696 2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3338 -0.6719 2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4109 -1.5449 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9843 -2.6579 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5955 -2.9730 -2.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6413 -2.1909 -2.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0720 -1.0859 -2.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4629 -0.7615 -0.8701 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2443 -2.5074 -3.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7518 -3.6559 -4.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 5.4206 -0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 6.2179 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3305 4.4415 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 6.7313 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 7.5550 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 6.7577 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3841 4.4044 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 6.1808 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 5.3570 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 2.0502 2.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9546 -0.4944 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0255 1.2713 -0.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 -1.5536 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6203 3.4438 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7949 5.0690 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5445 4.3165 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 1.9241 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4890 -1.4148 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9181 -1.5833 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5758 -1.0236 2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8791 -0.4184 3.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1741 -3.2684 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2636 -3.8310 -2.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8857 -0.4810 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7984 0.0972 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6987 -3.5109 -4.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3192 -3.7960 -5.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8618 -4.5369 -4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 11 12 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 20 2 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 35 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 34 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 36 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 64 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 42 43 1 0 0 0 0 43 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 M END > ZINC02150576 $$$$ ZINC02159688 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 12.3668 12.6189 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5420 11.3302 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4199 10.2028 -0.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8432 8.9711 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4661 8.8530 -0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8769 7.5859 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6830 6.4445 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0560 6.5705 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6405 7.8287 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9947 7.9472 -0.0948 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7518 6.7353 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2229 7.0622 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6389 8.3777 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9890 8.6795 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9310 7.6659 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5291 6.3465 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1679 6.0346 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7433 4.6670 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4065 3.5821 -0.1392 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4089 7.4536 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8632 6.2756 -0.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4679 6.1499 -0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9015 4.9269 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6021 3.9316 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4400 4.7953 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 3.6191 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 3.9460 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 3.1631 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 1.7655 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 1.7462 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2824 3.1080 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 3.8483 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 5.2575 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 5.9703 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 5.3446 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 5.8213 -0.0038 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0041 12.6433 0.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9868 12.6526 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6972 13.4788 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9048 11.3058 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9221 11.2965 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8469 9.7378 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2306 5.4638 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6779 5.6876 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5172 6.1506 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5000 6.1592 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9089 9.1736 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3092 9.7110 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9834 7.9086 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2653 5.5565 -0.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7872 8.3367 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9096 6.9430 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1793 2.6263 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1048 1.2339 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 1.1793 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 3.6153 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 5.7787 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0006 7.0492 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 37 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 M END > ZINC02159688 $$$$ ZINC02165215 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 -6.4472 7.2076 1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2983 5.9946 0.6532 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4150 5.5191 -0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0957 5.2938 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0729 5.6850 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8824 4.9952 1.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7006 3.8988 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7295 3.5120 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9190 4.2039 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 3.1592 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 2.1380 -0.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0798 1.4495 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 2.1403 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3224 1.4399 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3137 0.0562 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -0.6346 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0810 0.0528 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 -0.8302 -0.0643 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8128 0.0440 0.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5597 -2.1085 0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2904 -1.0994 -1.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8686 -2.2445 -2.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 -2.4589 -3.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 -1.5222 -4.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 -0.3713 -3.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0716 -0.1673 -2.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 -1.7308 -5.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7804 -2.9030 -6.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1583 -3.1271 -7.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 -2.0851 -8.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4163 -2.2977 -9.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8699 -3.5499 -10.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9672 -4.5903 -9.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6149 -4.3846 -7.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2268 -3.7623 -11.4524 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8220 -5.0387 -11.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0073 -2.7095 -12.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1463 8.0748 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4887 7.3173 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8175 7.1334 2.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0914 4.6642 -0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2399 5.2207 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7445 6.3185 -0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2139 6.5313 2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 5.2995 2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5916 2.6693 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7150 3.9036 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 3.4616 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1424 3.2202 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2618 1.9727 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1153 -1.7146 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0161 -0.4876 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2631 -2.9702 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -3.3510 -4.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 0.3574 -4.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 0.7222 -1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 -3.7093 -5.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7009 -1.1146 -8.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3423 -1.4931 -10.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3192 -5.5604 -9.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6903 -5.1924 -7.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0328 -5.7316 -12.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4929 -4.8762 -12.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3834 -5.4579 -11.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6438 -1.8100 -11.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9456 -2.4892 -12.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 -3.0458 -13.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC02165215 $$$$ ZINC02173880 -OEChem-08230709463D 68 73 0 1 0 0 0 0 0999 V2000 -2.3386 1.6856 2.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8563 3.0801 3.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 3.7477 2.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8434 4.9995 2.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8887 5.5086 3.4959 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3011 5.7112 1.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0939 7.0366 1.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 7.6979 0.4162 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 7.1901 -0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 5.8986 -1.1263 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 5.5101 -2.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4166 4.3770 -2.7402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 6.4319 -3.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5727 6.2573 -4.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 7.3639 -5.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 8.5057 -4.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 9.2969 -5.9086 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 8.7006 -7.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 7.4664 -6.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 6.6447 -7.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 7.0428 -9.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 8.2587 -9.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0624 9.0848 -8.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 10.6002 -5.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7559 11.6662 -5.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 12.4889 -5.9033 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 7.8817 -2.2799 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 5.0635 -0.0414 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1061 4.7189 -0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 3.8511 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 3.9783 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 2.8680 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 1.6282 0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 1.4971 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 2.6139 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 0.2778 0.7385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 -0.8263 0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0557 7.7157 2.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 7.8945 3.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4553 8.5230 4.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 8.9857 5.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 8.8165 4.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0695 8.1846 3.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 1.1114 2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7501 1.1764 3.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1091 1.7757 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 2.9901 4.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 3.6544 3.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 5.3015 -5.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 8.7422 -3.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 5.6973 -7.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 6.4054 -10.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8413 8.5611 -10.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5395 10.0293 -8.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 10.6435 -4.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 10.7373 -6.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5694 4.9465 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 2.9698 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 0.7611 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 2.5152 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 -0.6459 1.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7494 -1.7373 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -0.9379 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1982 7.5377 2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4354 8.6584 4.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4448 9.4813 6.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 9.1796 5.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 8.0534 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 28 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 9 27 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 27 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 3 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 41 42 2 0 0 0 0 41 66 1 0 0 0 0 42 43 1 0 0 0 0 42 67 1 0 0 0 0 43 68 1 0 0 0 0 M END > ZINC02173880 $$$$ ZINC02174778 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 1.9182 1.8384 -6.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 0.4814 -6.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 -0.5355 -6.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 -1.8013 -6.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8494 -2.0332 -7.3803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -2.8501 -6.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -4.1371 -6.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -5.1223 -6.5849 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7834 -4.9721 -5.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -3.7621 -5.5342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 -3.7327 -4.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9294 -2.6858 -4.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1782 -5.0025 -4.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 -5.2405 -4.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9895 -6.5742 -4.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 -7.5488 -5.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9968 -8.7994 -5.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 -9.0923 -4.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7026 -8.1270 -3.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1373 -6.8749 -3.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6977 -10.3256 -4.5034 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0651 -11.2701 -5.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8229 -12.5721 -5.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4780 -13.5432 -4.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1706 -14.7354 -4.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2149 -14.9653 -5.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5542 -13.9831 -6.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8567 -12.7934 -6.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9577 -16.2417 -5.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8660 -16.4386 -6.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 -6.1478 -5.5095 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 -2.5871 -5.8014 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9622 -1.8734 -6.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -1.9339 -4.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1270 -0.5569 -4.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1605 0.0449 -3.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4987 -0.7345 -2.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5515 -2.1172 -2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 -2.7129 -3.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 -0.1291 -0.8302 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7403 1.3296 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 -0.9528 0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -4.4407 -7.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7737 1.8123 -5.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6417 2.6141 -6.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 2.0556 -6.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3889 0.2643 -6.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 0.5076 -7.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 -4.4486 -3.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5438 -7.3211 -5.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5607 -9.5532 -5.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5876 -8.3600 -3.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5783 -6.1258 -2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0596 -10.8822 -6.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 -11.4366 -5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 -13.3657 -3.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9033 -15.4908 -3.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3611 -14.1544 -6.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1183 -12.0327 -6.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3897 0.0486 -5.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 1.1204 -3.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -2.7259 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -3.7880 -3.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 1.7484 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.7290 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4646 1.5966 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 -0.3091 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 -1.6304 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0422 -1.5316 0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5646 -5.5105 -7.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 -3.8935 -8.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 -4.1375 -6.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6279 -17.1872 -4.3251 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 32 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 73 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 43 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC02174778 $$$$ ZINC02175854 -OEChem-08230709463D 68 73 0 1 0 0 0 0 0999 V2000 2.9280 1.8691 2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8038 0.9667 2.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7514 1.7730 1.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 1.1256 1.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 -0.0921 1.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 1.8538 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 1.2137 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4484 1.9278 -0.5944 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5396 3.2309 -0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6068 4.0509 0.0507 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8159 5.3744 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0185 6.1393 0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 5.8753 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 7.1569 -0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7306 7.4243 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7499 8.2829 -0.8395 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5501 8.8826 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5220 9.6810 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7092 9.9120 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9332 9.3477 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9534 8.5198 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1501 7.9204 -2.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1972 7.1211 -3.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9926 6.8608 -2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 6.0577 -3.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3994 5.5149 -4.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 4.6747 -5.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4037 4.0046 -5.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 4.3501 -1.1555 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4372 3.3610 0.6634 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5362 3.7563 0.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3906 3.7281 2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5389 3.6605 2.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 3.9926 4.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3053 4.4022 4.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1581 4.4748 4.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 4.1377 2.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4467 -0.2620 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -0.9095 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -2.2853 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 -3.0217 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4618 -2.3851 0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 -1.0103 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 1.2541 3.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3133 2.4721 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 2.5240 3.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4185 0.3636 2.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1910 0.3118 1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 7.9753 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6331 8.7112 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3682 10.1403 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4638 10.5483 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8592 9.5354 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0701 8.0981 -3.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3782 6.6757 -4.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3026 4.9105 -4.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5701 6.3275 -5.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6117 3.4053 -5.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 3.3447 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3915 3.9362 4.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2721 4.6659 5.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 4.7952 4.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6955 4.1948 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6515 -0.3354 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -2.7880 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4591 -4.0981 -0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 -2.9654 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 -0.5145 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 30 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 9 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 3 0 0 0 0 28 58 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 41 42 2 0 0 0 0 41 66 1 0 0 0 0 42 43 1 0 0 0 0 42 67 1 0 0 0 0 43 68 1 0 0 0 0 M END > ZINC02175854 $$$$ ZINC02176530 -OEChem-08230709463D 68 71 0 0 0 0 0 0 0999 V2000 -10.2316 12.6732 1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6350 11.6667 2.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0704 10.4195 1.4559 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.4791 10.2315 1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2213 9.5938 2.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1451 9.4125 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5611 8.2284 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6503 7.2305 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3034 7.4081 0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8904 8.5988 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8073 9.5932 1.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3276 6.3459 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0130 6.6496 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0210 5.5762 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3788 4.4124 0.1421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 5.8784 0.0057 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 4.8548 -0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 5.1468 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 4.0773 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 4.2456 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4358 2.9655 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4126 2.0744 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 2.7555 -0.0811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 0.6065 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 0.0183 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9422 -1.3534 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 -2.1480 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 -1.5714 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5784 -0.2007 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -3.8744 0.1330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.6017 7.9869 0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7168 8.4255 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 7.6405 1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3697 9.8608 1.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9523 10.7639 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 12.1030 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7195 12.5499 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 11.6592 2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 10.3183 2.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0854 12.8733 0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9077 13.6011 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4145 12.2622 0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4522 12.0777 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7813 11.4666 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9274 11.1977 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5501 9.5798 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2694 9.4539 2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7730 8.6276 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1503 10.2454 3.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6001 8.0924 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9741 6.3118 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8533 8.7381 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4890 10.5134 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6578 5.3228 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 6.8045 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 6.1779 -0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 5.1834 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 2.7291 -0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 0.6367 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9195 -1.8092 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -2.1966 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5591 0.2477 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 8.5984 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 10.4156 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0808 12.8033 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4659 13.5986 1.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4258 12.0145 2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9957 9.6240 2.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 2 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > ZINC02176530 $$$$ ZINC02176665 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 -5.1024 3.4993 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5196 2.3557 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1743 1.3735 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 1.0249 -1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2796 1.7010 -2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3993 1.3849 -3.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4616 0.3844 -3.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3989 -0.2981 -2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 0.0209 -1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 -0.6490 -0.0713 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 -1.6763 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -2.0328 -0.8291 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 -2.3692 1.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 -1.9657 2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 -2.6132 3.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 -3.6682 3.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1106 -4.0769 2.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 -3.4343 1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4015 -4.4947 5.3897 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9404 -3.5740 6.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6891 -5.0926 5.4527 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2349 -5.8146 5.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6231 -7.0636 4.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7136 -8.1001 4.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -7.8892 5.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0178 -6.6275 5.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 -5.5987 5.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -8.9955 5.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -8.8089 5.6288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7965 -10.2116 4.8123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 -11.2139 4.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 -11.5502 3.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 -12.5656 3.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -13.2543 5.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -12.9247 6.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 -11.9062 6.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6143 -11.5481 7.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 -12.2728 7.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3435 -13.0273 8.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6311 4.2052 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0542 3.7363 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 2.1188 1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4391 0.4695 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0749 1.8192 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 2.4799 -2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4466 1.9174 -4.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7778 0.1363 -4.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6667 -1.0796 -2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 -1.1457 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 -2.2988 4.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7951 -4.9011 2.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6697 -3.7541 0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6394 -7.2264 4.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0167 -9.0734 4.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -6.4575 6.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -4.6224 6.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8020 -11.0158 2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 -12.8250 3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 -14.0512 5.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2835 -13.4640 7.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 -11.8405 8.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 -10.4725 7.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 -12.1701 6.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -13.1300 9.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 -13.5466 8.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC02176665 $$$$ ZINC02185444 -OEChem-08230709463D 71 75 0 1 0 0 0 0 0999 V2000 8.2116 -6.9479 4.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0495 -6.0835 5.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5895 -4.7464 5.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 -3.8950 6.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9798 -4.0486 7.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8304 -3.1755 8.0530 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1575 -2.6133 8.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 -2.2052 7.0616 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2757 -1.3517 7.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7013 -1.3093 8.3415 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8804 -0.4684 6.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 0.4721 6.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 1.1397 4.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9409 0.5441 3.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 1.1744 2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 2.4000 2.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6320 2.9982 3.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9226 2.3743 4.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6906 3.0176 1.2815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0153 4.2744 1.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 4.8049 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1450 4.1716 -0.9892 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0308 -0.9724 4.8936 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9018 -2.2129 5.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8972 -3.0021 5.5139 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 -4.0785 8.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -4.3846 9.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3738 -3.8533 10.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1661 -4.1658 12.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 -5.0030 12.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 -5.5316 11.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 -5.2314 10.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -5.7592 9.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -5.4483 7.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8544 -4.6083 7.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0322 -4.3152 6.2395 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1126 -4.8990 5.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5538 -4.9902 8.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3925 -5.7703 8.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1757 -5.0308 9.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8008 -6.0139 10.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2493 -5.9078 12.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8269 -7.9005 4.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7303 -6.4326 4.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9056 -7.1265 5.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5307 -6.5989 6.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3555 -5.9050 4.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1082 -4.2311 5.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2834 -4.9250 6.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3569 0.7289 7.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4514 -0.4076 3.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 0.7162 1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1260 3.9524 3.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6454 2.8382 5.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 4.9817 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9398 4.1421 1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 -3.2037 10.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -3.7593 12.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 -5.2356 13.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4649 -6.1783 11.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7847 -6.4086 9.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 -5.8555 7.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -4.5848 4.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1692 -5.9854 5.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 -4.5723 5.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5936 -7.0078 10.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8776 -5.8455 10.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 -6.6577 12.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 -4.9140 12.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1725 -6.0762 12.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8485 5.9809 -0.1999 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 25 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 8 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 71 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 35 2 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC02185444 $$$$ ZINC02185724 -OEChem-08230709463D 67 72 0 1 0 0 0 0 0999 V2000 -5.9675 9.2241 1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1135 7.9708 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7444 8.2789 1.8195 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8516 7.2733 1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 6.1643 2.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 7.5055 1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 6.4587 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7129 6.7034 1.4448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2181 7.8874 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4868 9.0530 1.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 10.2072 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 11.2634 0.9367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5744 10.1601 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 11.1736 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 10.9383 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 9.7271 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7377 9.5096 1.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6208 10.4941 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1384 11.7004 0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7822 11.9264 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9593 10.2764 0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 8.4092 0.8849 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 8.9028 1.4558 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2256 9.5127 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7108 9.4670 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7287 10.4166 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0833 10.8616 1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0739 11.7836 1.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7453 12.2945 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4290 11.8871 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 10.9367 -0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0578 10.4933 -1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 9.5729 -2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 9.0622 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 8.1473 -1.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 7.7629 -2.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0381 5.0710 1.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 4.3396 2.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9622 3.0467 3.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 2.4753 2.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 3.1935 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 4.4893 1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8685 9.5696 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0119 8.9891 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6306 10.0067 2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4504 7.1883 1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2125 7.6254 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 12.1527 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6946 8.9633 1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1180 8.5743 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8290 12.4616 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4086 12.8639 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3633 10.5540 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5722 10.4739 2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3444 12.1238 2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5279 13.0251 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9579 12.2919 -1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 10.8819 -2.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 9.2343 -3.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 7.0294 -2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 7.3259 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 8.6400 -3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1969 4.7845 3.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 2.4795 4.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 1.4628 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 2.7403 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 5.0503 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 23 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 9 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 40 1 0 0 0 0 39 64 1 0 0 0 0 40 41 2 0 0 0 0 40 65 1 0 0 0 0 41 42 1 0 0 0 0 41 66 1 0 0 0 0 42 67 1 0 0 0 0 M END > ZINC02185724 $$$$ ZINC02189777 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 4.1521 -14.4742 -3.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -13.6034 -4.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9929 -14.2508 -5.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -13.4730 -6.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 -12.2362 -4.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2451 -11.4566 -3.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 -10.2031 -3.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -9.7265 -3.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 -10.5130 -3.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -11.7634 -3.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -8.4937 -2.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -8.0682 -2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 -6.6876 -1.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2513 -6.4004 -0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -5.1261 -0.2844 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 -4.5232 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 -5.5016 -2.4066 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -5.3269 -3.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 -5.7583 -4.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1087 -5.5806 -5.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -4.9831 -6.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2731 -4.5571 -5.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2895 -4.7275 -4.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -2.7838 -1.7310 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -2.1896 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.6827 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3752 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 2.0865 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 1.3954 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 0.0160 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1726 3.5637 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 4.1623 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6050 -14.5671 -2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2987 -15.4631 -4.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1214 -14.0130 -3.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4240 -13.6304 -5.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 -15.2397 -5.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 -14.3437 -4.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0908 -13.0117 -5.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 -14.4618 -6.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5526 -12.8526 -6.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2439 -11.8282 -4.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -9.5943 -3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 -10.1461 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 -12.3740 -4.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 -8.7619 -1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 -8.0487 -3.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7165 -6.2291 -4.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7405 -5.9123 -6.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -4.8486 -7.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 -4.0911 -6.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -4.3942 -3.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 -2.5483 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3383 -2.5631 0.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.5555 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9037 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 1.9395 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3397 -0.5199 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3336 4.2470 0.0021 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC02189777 $$$$ ZINC02189861 -OEChem-08230709463D 68 73 0 1 0 0 0 0 0999 V2000 -1.4036 -11.5416 -2.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 -11.0437 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5876 -9.6172 -1.4117 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7969 -9.0143 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0401 -9.6845 0.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -7.6149 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 -6.9619 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4831 -5.6393 -0.0460 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 -4.8583 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8267 -5.3098 0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8145 -4.4139 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 -4.7673 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4533 -2.9946 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 -1.8998 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6915 -0.6089 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 0.5793 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 1.6048 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2044 1.0112 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -0.3206 0.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9104 1.7165 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 0.9911 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4788 1.6453 0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 3.0399 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 3.7649 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8721 3.1113 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8113 3.7462 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8449 3.1165 0.3396 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6727 -3.0874 0.2048 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 -6.7872 0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5256 -7.1249 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8618 -7.0773 -1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9078 -8.0096 -1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1690 -8.6899 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1916 -9.5861 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9858 -9.8418 -0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7624 -9.2020 -2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 -8.2694 -2.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4567 -7.5897 -3.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 -6.6929 -3.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 -6.4310 -2.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6319 -5.5255 -2.4633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4498 -4.8818 -3.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7447 -7.7508 -0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 -11.1231 -3.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4094 -11.2267 -3.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -12.6298 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9206 -11.4622 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6611 -11.3586 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3313 -2.0213 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 0.6919 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 2.6625 0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 -0.0858 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 1.0857 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 4.8418 0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7908 3.6713 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5613 -8.5024 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3901 -10.1074 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7909 -10.5580 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3862 -9.4104 -2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 -7.7793 -4.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 -6.1723 -4.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 -5.6314 -4.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3565 -4.3376 -3.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6138 -4.1854 -3.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0020 -7.8589 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5479 -7.2271 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -8.7370 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8478 5.0899 0.5423 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 29 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 9 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 68 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 36 2 0 0 0 0 35 58 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 60 1 0 0 0 0 39 40 1 0 0 0 0 39 61 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 62 1 0 0 0 0 42 63 1 0 0 0 0 42 64 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC02189861 $$$$ ZINC02190154 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 -5.6276 -11.7492 -3.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9655 -10.4309 -3.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9071 -9.9747 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2999 -8.7655 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7502 -8.0128 -2.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8128 -8.4667 -3.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4163 -9.6780 -4.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 -6.6946 -2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7006 -6.9091 -1.8819 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9533 -5.8144 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 -5.9538 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1642 -4.8462 -1.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 -3.5813 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7941 -3.4467 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5471 -4.5593 -1.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 -2.3933 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 -1.2195 -0.6218 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6002 -0.0906 -0.3149 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 1.1284 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 1.2486 -0.5215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 2.3428 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0060 3.5361 0.0211 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7656 4.1942 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0934 5.5373 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 6.1841 -2.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 5.4998 -3.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0433 4.1635 -3.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 3.5090 -2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 3.3083 -4.7761 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0314 6.2105 -4.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 4.1048 1.4223 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 4.9636 1.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1363 2.9780 2.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5384 5.1195 2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 4.5466 3.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 5.3421 3.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4328 6.7115 3.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4651 7.2850 2.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 6.4889 2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6860 -11.5856 -3.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1554 -12.1973 -4.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5201 -12.4180 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3363 -10.5629 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 -8.4089 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 -7.8767 -4.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4616 -10.0346 -5.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5607 -6.2460 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1949 -6.0260 -3.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8597 -6.9317 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -4.9555 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 -2.4717 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -4.4556 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 -2.4998 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 -0.1862 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2882 2.2280 1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 2.4480 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 6.0740 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 7.2270 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0673 2.4663 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 6.6488 -4.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7721 6.9984 -5.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1017 5.4985 -5.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 3.4771 3.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2094 4.8940 4.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 7.3334 3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 8.3549 2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 6.9370 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC02190154 $$$$ ZINC02194565 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -5.2180 11.4622 2.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9507 10.5141 3.0266 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5649 9.2149 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2353 8.2427 3.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8466 6.9235 3.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7769 6.5644 2.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 7.5459 2.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5006 8.8621 2.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3568 5.1532 2.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3658 4.8226 1.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 3.4681 1.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8572 3.2479 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5151 1.7803 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 0.9999 1.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 1.3351 0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2068 -0.0182 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -1.0452 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -2.2987 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 -1.9321 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0383 -0.5597 0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 0.2088 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7584 0.3394 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 1.3506 2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6947 1.4674 3.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6273 0.5795 4.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1255 -0.4285 3.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 -0.5486 2.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 -2.8578 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1037 -2.7229 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1777 -3.5882 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2681 -4.5954 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 -4.7385 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -3.8767 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -3.6750 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7110 -4.4617 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -5.7453 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 -6.2490 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 -5.4721 0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -4.1888 1.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 -0.9124 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 -0.8070 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1703 11.4470 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2970 11.2036 1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6278 12.4592 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0622 8.5212 4.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3679 6.1684 4.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2722 7.2730 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 9.6210 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8765 4.3962 3.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 3.8172 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 3.5720 -0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0322 1.9629 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 -0.3056 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 1.2006 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5389 2.0470 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3058 2.2552 4.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9670 0.6735 5.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 -1.1221 3.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0805 -1.3359 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 -1.9403 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9475 -3.4823 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1091 -5.2729 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3637 -5.5267 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4450 -3.9891 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 -4.0681 -2.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -6.3566 -2.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3217 -7.2530 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6861 -5.8710 1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 -3.5833 1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 2 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 41 3 0 0 0 0 M END > ZINC02194565 $$$$ ZINC02196849 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 2.5813 -6.3624 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8100 -5.5915 -1.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -4.2741 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -3.4678 -2.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7252 -2.1297 -2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 -1.5911 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 -2.3968 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2014 -3.7362 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 -0.2313 -0.5551 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 0.7492 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4802 1.8723 -0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 1.6661 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 0.3982 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 -0.3511 -0.0983 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6400 1.0930 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 0.6804 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 -0.4763 0.3567 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 1.5966 0.8668 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3250 1.1965 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3818 2.0395 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6804 1.6423 1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9287 0.4062 1.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8730 -0.4344 1.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5742 -0.0408 1.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2073 0.0181 1.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2451 0.9333 1.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5837 0.3362 1.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2637 -0.4289 0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4891 -0.9810 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0397 -0.7589 2.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3623 0.0109 3.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1343 0.5583 3.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 0.5708 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9258 -0.1481 -1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2705 -0.3111 -2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2156 0.2359 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8203 0.9492 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 1.1259 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0906 1.8280 1.1235 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6405 -7.3937 -1.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5856 -5.9450 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 -6.3368 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 -3.8870 -3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 -1.5021 -2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -1.9772 0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 -4.3642 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 1.5089 1.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 1.8452 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 2.5330 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1884 3.0038 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5027 2.2959 0.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0670 -1.3969 2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7525 -0.6955 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1097 1.8670 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2040 1.1296 0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8356 -0.5987 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0182 -1.5827 0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9988 -1.1871 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7924 0.1844 4.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6051 1.1597 3.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 -0.5761 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5868 -0.8669 -3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2669 0.1047 -1.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5630 1.3728 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 M END > ZINC02196849 $$$$ ZINC02199121 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 -10.9113 18.7125 1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3212 18.5283 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5053 19.7666 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4544 18.3377 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4276 17.3149 0.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9495 16.0719 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1370 14.9570 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7854 15.0852 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2640 16.3431 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0887 17.4491 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9089 13.8952 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2960 12.6406 0.1312 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2722 11.8643 0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1659 12.5743 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5311 13.8926 0.1253 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 15.0075 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 15.8614 1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8170 16.9559 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0042 17.2080 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 16.3626 -0.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 15.2633 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5201 11.9454 0.0923 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8627 10.1681 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5628 9.4059 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5081 10.0055 0.0648 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5718 8.0582 0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3633 7.3497 0.0516 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 6.0500 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1043 5.3066 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 3.8450 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 3.1073 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 1.7451 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 1.7624 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 3.1676 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 3.9102 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 5.2691 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 5.9805 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1380 7.3380 0.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1040 18.8483 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5577 19.5901 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4926 17.8303 1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0849 19.6354 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1517 20.6442 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6980 19.9024 0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0357 17.4555 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1008 19.2153 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0340 18.2065 -1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9954 15.9741 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5457 13.9873 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2183 16.4497 -0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6874 18.4223 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2976 15.6677 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 17.6180 2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 18.0667 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3923 16.5622 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8821 14.6031 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 9.9126 -0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 9.9047 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4151 7.5789 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 5.5162 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 3.6145 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 1.1772 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 1.2298 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 3.3948 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2490 5.8126 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 7.7352 -0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 38 2 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 39 68 1 0 0 0 0 M END > ZINC02199121 $$$$ ZINC02200073 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 14.5747 -5.9021 6.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5153 -5.9299 4.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5765 -6.7186 4.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5198 -6.7460 2.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4064 -5.9808 1.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3515 -5.1943 2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4001 -5.1668 3.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3512 -6.0065 0.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3100 -6.4769 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8590 -6.3146 -1.5655 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6892 -5.7835 -1.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3284 -5.5672 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8115 -4.8533 0.2510 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0187 -4.5482 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6664 -3.9212 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2769 -3.7022 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8897 -3.6038 -2.1803 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6824 -2.9213 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -1.9972 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 -1.3246 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -1.5716 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -2.4986 -2.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5992 -3.1684 -2.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -0.9090 -1.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 -1.2126 -2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -0.3884 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 0.8575 -2.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 1.6137 -2.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 1.1241 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 -0.1220 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -0.8780 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6400 -7.0711 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4926 -8.5605 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6403 -9.5475 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4551 -10.8600 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1312 -11.1213 0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0858 -9.4833 1.6820 S 0 0 0 0 0 0 0 0 0 0 0 0 15.2547 -6.6782 6.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9332 -4.9276 6.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5790 -6.0804 6.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8867 -7.3135 4.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7865 -7.3626 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0457 -4.6016 1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1323 -4.5517 4.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8989 -5.4918 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6392 -3.8742 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1665 -3.8479 -3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4110 -1.8043 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2902 -0.6058 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -2.6937 -3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -3.8871 -3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -2.2717 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 -0.9813 -3.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 1.2402 -3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 2.5873 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 1.7170 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -0.5044 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 -1.8512 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3697 -6.8686 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9789 -6.6262 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8985 -9.3119 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5671 -11.6653 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9513 -12.0737 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 37 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC02200073 $$$$ ZINC02206258 -OEChem-08230709463D 69 72 0 0 0 0 0 0 0999 V2000 2.9858 -1.5056 -8.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2479 -1.8478 -6.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4480 -1.2036 -6.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8268 -1.4057 -4.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 -0.8098 -4.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3670 -1.0149 -3.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 -1.8174 -2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -2.4177 -2.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0584 -2.2082 -4.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9897 -2.0265 -0.9846 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3267 -1.6271 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0342 -2.0170 1.1678 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0855 -2.6384 0.7674 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1126 -2.6716 -0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3596 -3.4073 -1.5491 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4692 -4.0338 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6447 -4.7233 -0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7243 -4.7851 -2.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6074 -5.2713 -0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6321 -6.0191 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7199 -6.1086 -2.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7352 -6.8434 -2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6581 -7.4981 -1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5703 -7.4153 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5599 -6.6779 0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4644 -6.5890 1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5761 -7.4287 2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6167 -5.1302 2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1033 -7.1180 2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 -0.8713 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 -1.7979 0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6826 -1.2761 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5805 -2.1181 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6931 -1.5853 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 -0.2141 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2267 0.6272 0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 0.0993 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -1.9971 -8.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -0.4264 -8.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8223 -1.8497 -8.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3559 -2.9271 -6.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 -1.5037 -6.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5798 -0.1851 -5.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2664 -0.5512 -2.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -3.0455 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 -2.6722 -4.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8245 -3.2031 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9320 -4.7430 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5899 -5.1473 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9969 -5.6012 -2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8060 -6.9106 -3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4488 -8.0755 -2.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2922 -7.9280 0.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5458 -7.0518 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5070 -7.3644 3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4675 -8.4680 1.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8926 -4.5143 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4408 -5.0508 3.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6252 -4.7861 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0327 -8.1821 1.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9962 -6.9662 3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3111 -6.5825 1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 -0.2383 -0.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9988 -0.2508 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -3.1893 0.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 -2.2404 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8667 0.2005 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0859 1.6979 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 0.7569 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > ZINC02206258 $$$$ ZINC02212085 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 1.7745 11.4447 2.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 10.8650 2.3710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2955 10.6837 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 11.0012 0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6471 10.0988 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 9.9095 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6905 9.3623 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1805 9.0014 1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4126 9.1911 2.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 9.7323 2.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5593 8.4047 1.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4745 6.9829 1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6381 6.2866 1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8382 6.9667 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0154 6.2799 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0180 4.8860 1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2732 4.1221 1.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2018 2.7460 1.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9534 2.1302 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8995 0.9163 1.5773 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8191 2.8422 1.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8134 4.1899 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6222 4.9022 1.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 4.2446 1.3974 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 4.0193 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7205 3.2836 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 1.9000 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 1.2203 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3036 1.9317 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3262 3.3277 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5336 3.9948 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2105 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 1.8999 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 1.1257 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5693 4.8060 2.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7126 5.7474 3.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9223 6.3857 3.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9954 6.0856 2.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8616 5.1490 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6556 4.5082 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 10.8020 1.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6759 12.4313 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2730 11.5360 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 10.1904 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 9.2150 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 8.9110 3.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 9.8757 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 8.7966 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9864 8.6657 2.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8382 8.0441 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9426 6.8134 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0988 2.1482 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9205 4.9762 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7895 3.4227 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6355 1.3511 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 0.1404 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 3.8840 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5525 5.0746 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.5021 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 1.8014 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4131 0.4925 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8771 5.9793 3.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0332 7.1179 4.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9416 6.5848 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7029 4.9195 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5522 3.7779 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 13 23 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 22 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > ZINC02212085 $$$$ ZINC02239484 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 3.8868 -0.3590 -8.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -0.7190 -6.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3318 -0.2213 -6.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -0.4578 -5.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8618 -0.0023 -4.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1897 -0.2423 -3.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3109 -0.9394 -2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1051 -1.3995 -3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 -1.1550 -4.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6441 -1.1840 -1.1758 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -0.6986 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6411 -1.1633 0.9770 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6181 -1.9104 0.6042 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6705 -1.9568 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8414 -2.8458 -1.6782 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8378 -3.5919 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9352 -4.4236 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0339 -4.5039 -2.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8069 -5.0781 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7643 -5.9233 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3308 -5.6171 -1.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2859 -6.4528 -2.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6872 -7.5930 -1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1346 -7.9413 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1650 -7.0958 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6106 -7.4472 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0170 -8.5889 1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9737 -9.4190 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5295 -9.1121 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8069 0.2097 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 -0.5782 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 0.0918 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 -0.6104 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 0.0730 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 1.4556 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 2.1577 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 1.4790 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9128 0.7245 -8.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6889 -0.8065 -8.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9263 -0.7386 -8.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0464 -1.8025 -6.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 -0.2715 -6.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5454 0.5404 -5.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1300 0.1120 -2.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -1.9456 -2.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8360 -1.5097 -4.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2773 -2.8056 0.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2046 -4.2260 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7692 -4.9619 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0298 -4.7184 -2.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7162 -6.1926 -3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4300 -8.2290 -2.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8682 -6.8132 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5919 -8.8549 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2790 -10.3191 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2705 -9.7645 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 0.8418 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 0.8357 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -1.6904 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 -0.4732 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 1.9880 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 3.2377 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 2.0279 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC02239484 $$$$ ZINC02241387 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 15.5624 -5.0684 6.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5683 -5.9049 6.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5149 -5.9299 4.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5736 -6.7209 4.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5187 -6.7462 2.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4060 -5.9806 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3514 -5.1937 2.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4021 -5.1649 3.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3509 -6.0064 0.5038 N 0 0 0 0 0 0 0 0 0 0 0 0 15.3099 -6.4763 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8594 -6.3138 -1.5654 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6892 -5.7835 -1.5351 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3284 -5.5672 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8115 -4.8533 0.2510 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0187 -4.5482 -1.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6664 -3.9212 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2769 -3.7022 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8897 -3.6038 -2.1803 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6824 -2.9213 -1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -1.9972 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3787 -1.3246 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2970 -1.5716 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -2.4986 -2.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5992 -3.1684 -2.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1256 -0.9090 -1.3951 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 -1.2126 -2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 -0.3884 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6613 0.8575 -2.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 1.6137 -2.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 1.1241 -1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 -0.1220 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 -0.8780 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6398 -7.0705 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4924 -8.5599 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6406 -9.5466 -0.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4553 -10.8593 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1308 -11.1211 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0849 -9.4833 1.6816 S 0 0 0 0 0 0 0 0 0 0 0 0 15.3982 -4.0351 6.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4962 -5.1410 7.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5512 -5.3909 6.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8833 -7.3166 4.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7859 -7.3620 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0448 -4.6013 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1351 -4.5495 4.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8989 -5.4918 -1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6392 -3.8742 -1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1665 -3.8479 -3.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4110 -1.8043 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2902 -0.6058 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5644 -2.6937 -3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 -3.8871 -3.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -2.2717 -2.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 -0.9813 -3.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 1.2402 -3.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 2.5873 -2.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2320 1.7170 -0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9060 -0.5044 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0671 -1.8512 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3698 -6.8676 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9782 -6.6259 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8993 -9.3106 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5677 -11.6643 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9507 -12.0736 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 38 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC02241387 $$$$ ZINC02243986 -OEChem-08230709463D 62 65 0 1 0 0 0 0 0999 V2000 -7.8047 0.7821 -5.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1616 -0.0191 -4.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5989 -1.4820 -4.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6045 0.5569 -3.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 0.0826 -4.7342 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0115 1.8024 -4.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7475 2.3402 -3.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4778 3.6884 -3.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4698 4.5031 -4.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7372 3.9723 -5.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 2.6242 -5.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1750 5.9739 -4.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 6.2077 -4.2902 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3175 5.7842 -5.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 7.6879 -4.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 8.1553 -3.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9736 5.5619 -3.1741 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 5.1871 -3.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1018 5.3848 -4.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 4.5935 -2.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 4.2167 -2.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8921 3.5614 -1.2319 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2296 2.2244 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 1.8665 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 0.5359 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 -0.4367 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8801 -0.0877 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 1.2522 -1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 1.8986 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 3.2747 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 4.0965 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7165 3.5554 -1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9006 2.1895 -1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 1.3598 -1.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4145 0.4352 -6.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8854 0.6422 -5.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5724 1.8397 -5.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1407 -2.0528 -3.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6841 -1.5431 -4.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2834 -1.8924 -5.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3750 1.6219 -3.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6780 0.4126 -3.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0758 0.0464 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 1.7045 -2.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2726 4.1070 -2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 4.6124 -6.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2074 2.2096 -6.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5107 6.3176 -3.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6991 6.5276 -4.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 5.4040 -2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9243 5.1054 -2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 3.5121 -3.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7299 4.2104 -0.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 2.6248 -0.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 0.2567 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 -1.4738 -0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 -0.8507 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3062 5.1633 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 4.2004 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8924 1.7710 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9708 0.2939 -1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 8.4869 -5.2047 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 15 16 2 0 0 0 0 15 62 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 30 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC02243986 $$$$ ZINC02246440 -OEChem-08230709463D 61 64 0 0 0 0 0 0 0999 V2000 -6.9940 0.8406 2.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6429 0.4301 1.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6315 1.5589 2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 1.1484 1.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 2.4868 1.7459 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5976 1.8687 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5826 0.6054 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5776 0.1182 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 0.8971 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 2.1660 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 2.6471 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 0.3780 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9936 1.1606 -1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9784 0.2621 -1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 -0.9557 -1.3948 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3913 -0.8704 -0.7207 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -2.1338 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5469 -2.0989 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2686 -3.2616 -2.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7894 -4.4613 -1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 -4.5001 -1.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8659 -3.3401 -1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 2.5556 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0988 3.3176 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1605 4.6643 -1.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 5.7326 -2.3432 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 2.7465 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1392 1.6510 -0.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3918 3.4364 -0.6493 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5272 2.8672 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6853 3.8305 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9338 4.8017 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1113 5.4595 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5119 4.8509 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6477 3.8613 -0.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7146 0.0364 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8814 1.0351 3.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3486 1.7428 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7555 0.2356 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2884 -0.4722 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5189 1.7534 3.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9860 2.4612 1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 0.9539 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9258 0.2462 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4799 0.0045 0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -0.8641 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6113 2.7708 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5405 3.6291 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8768 0.4984 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9196 -1.1630 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2061 -3.2344 -3.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3534 -5.3698 -2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2182 -5.4386 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9290 -3.3711 -0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 3.0219 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4704 4.3098 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2403 2.6891 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8212 1.9251 -0.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3462 5.0347 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5958 6.2912 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3837 5.1106 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 3 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 35 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 M END > ZINC02246440 $$$$ ZINC02265602 -OEChem-08230709463D 57 61 0 0 0 0 0 0 0999 V2000 1.8259 -6.7869 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 -6.0635 -2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 -4.6869 -2.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 -4.0338 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3101 -4.7578 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -6.1339 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2156 -2.5332 -0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -1.9419 -0.6027 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9087 -0.5848 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0495 0.1617 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 1.5422 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 2.1869 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 1.4449 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2792 0.0531 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 2.1345 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 3.3760 0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0935 3.6436 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7347 2.6657 0.3108 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 1.7530 -0.1937 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1226 2.5792 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9516 3.5485 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3194 3.4631 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8643 2.4080 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0418 1.4381 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6729 1.5209 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 4.1738 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 5.5305 1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7127 6.4128 0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6364 5.9654 0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5401 7.7144 1.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5156 8.2060 1.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 9.8424 2.0456 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3315 6.7357 2.2827 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4823 8.6431 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 8.9281 1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 8.4087 2.4118 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 -7.8624 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3236 -6.5737 -3.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -4.1217 -3.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -4.2479 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 -6.6991 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -2.1898 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -2.2421 -0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9749 -0.3378 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8947 2.1182 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 3.2657 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 -0.5264 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 4.4863 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5270 4.3703 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9644 4.2190 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9344 2.3415 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4704 0.6153 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0311 0.7635 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 3.6828 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 9.5735 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 8.1975 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 9.7589 0.9555 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 47 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC02265602 $$$$ ZINC02294357 -OEChem-08230709463D 63 67 0 1 0 0 0 0 0999 V2000 2.2216 5.3021 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 3.8766 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 3.1762 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 3.8465 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 3.1330 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7507 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 1.7849 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3655 1.1226 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 -0.3054 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 -0.8606 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3423 -1.1149 -1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6293 -1.6192 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2828 -1.8795 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6512 -1.6305 1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3663 -1.1209 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 3.8636 0.0458 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3788 4.9386 0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3666 3.4865 -1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8725 2.0745 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9643 1.3704 -2.0442 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2229 1.5885 0.1436 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 2.3697 1.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 3.4791 1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2350 4.2815 2.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1582 4.9180 3.4008 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 1.9292 2.7258 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8508 0.4329 2.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7021 -0.1360 3.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 -1.0483 4.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9498 -1.5801 5.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -1.2124 5.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8254 -0.2779 4.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0405 0.2682 3.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6165 1.2027 2.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9164 1.5698 2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6884 1.0325 3.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1646 0.1254 4.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6757 5.6332 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 5.6243 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2214 5.7363 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 4.9263 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 1.1969 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 -0.6534 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 -0.6451 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8301 -0.9158 -2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 -1.8134 -2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2869 -2.2770 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1618 -1.8339 2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8729 -0.9264 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 4.1666 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 3.5607 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 0.6785 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4817 0.6796 1.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 -0.3033 1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1524 -1.3606 3.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5099 -2.2987 5.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8359 -1.6366 6.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0307 1.6269 1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3566 2.2880 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7178 1.3405 3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7749 -0.2827 5.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 24 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 3 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC02294357 $$$$ ZINC02311547 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 8.0275 -6.4467 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8251 -6.4197 -0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1084 -5.2429 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5963 -4.0857 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8069 -4.1148 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5163 -5.2961 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8725 -2.8918 -0.0695 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 -2.9177 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9390 -3.9796 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7466 -1.6274 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9739 -1.9923 -0.0296 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 -0.3544 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 0.7606 -0.0355 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 1.7703 -0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3662 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0034 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1036 -0.8659 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -0.8953 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 -1.7413 1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2851 -2.5674 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 -2.5445 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -1.6961 -1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 2.2430 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 2.5227 1.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7158 3.3069 1.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 3.8018 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5234 4.5937 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9442 4.9032 1.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2533 4.4159 2.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 3.6186 2.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1581 5.7728 2.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3769 5.1047 1.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6093 5.9875 1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3746 7.3515 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1558 8.0196 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9233 7.1368 1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5861 -7.3682 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4460 -7.3201 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 -5.2224 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1912 -3.2155 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4559 -5.3203 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3405 -2.0454 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 -1.0526 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0084 -1.0491 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7570 -0.2540 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7031 -1.7608 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 -3.2316 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 -3.1909 -1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -1.6784 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 3.1773 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 1.7296 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 3.5643 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0648 4.9756 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5839 4.6591 3.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 3.2385 3.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3350 5.9061 3.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2000 4.9714 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5441 4.1330 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7863 6.1208 2.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4776 5.5116 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2526 7.9805 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1977 7.2183 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3327 8.1529 2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9885 8.9913 1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0550 7.6128 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 7.0035 0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > ZINC02311547 $$$$ ZINC02323594 -OEChem-08230709463D 53 55 0 0 0 0 0 0 0999 V2000 -14.0919 8.3314 7.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5318 9.0336 5.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1551 8.4996 5.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0060 7.4079 4.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7458 6.9162 4.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6273 7.5195 4.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7810 8.6123 5.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0437 9.1025 6.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3498 7.0243 4.6742 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1170 6.3759 3.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9909 6.3045 2.6725 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8063 5.7546 3.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5683 5.0918 2.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 4.3201 1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 4.1303 0.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 3.4147 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0066 2.8618 1.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5312 3.0431 2.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6894 3.7675 3.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 2.2951 4.3567 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8650 2.1474 1.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 1.9995 0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1145 1.1828 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 1.8140 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 1.0731 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 -0.3169 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 -0.9473 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 -0.1942 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 -1.1169 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3995 -2.3260 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7777 5.8387 4.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 5.9054 5.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.0876 8.7176 7.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1508 7.2589 6.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4362 8.5172 7.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4729 10.1060 5.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1875 8.8478 4.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8761 6.9394 4.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6300 6.0638 3.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9136 9.0807 6.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1635 9.9550 6.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6312 7.1474 5.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2908 5.1413 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2913 4.5543 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2295 3.2740 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0987 3.9094 4.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1753 2.9828 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1336 1.4940 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 2.8892 0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 1.5669 0.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 -2.0221 -0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1415 -0.6805 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6499 -0.5056 0.2268 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 31 32 3 0 0 0 0 M CHG 1 53 -1 M END > ZINC02323594 $$$$ ZINC02330243 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 1.7638 3.8850 -0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 2.4033 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 1.8650 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 0.5095 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -0.3194 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6482 0.2302 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 1.5874 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3079 -1.7726 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2413 -2.2484 0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 -2.5702 -0.0093 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3008 -3.9291 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4136 -4.7018 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 -6.1587 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1565 -6.9187 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4859 -8.2070 0.4990 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8459 -8.2984 0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -7.0953 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 -6.7500 1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 -5.7146 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -5.3942 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4362 -6.1057 1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8326 -7.1382 2.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5148 -7.4634 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0948 -5.7021 1.8754 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 -9.2892 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 -9.0753 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 -10.1451 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 -11.4269 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -11.6427 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 -10.5777 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0098 -4.5151 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 -4.7851 -0.1637 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7288 -4.7546 1.9925 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5208 -5.4255 2.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5926 -5.5737 3.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 -6.2743 4.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9648 -6.4128 5.6842 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1515 -7.0584 6.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0399 4.3874 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5299 4.0666 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8080 4.2726 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 2.5068 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 0.0906 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -0.4056 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 2.0138 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 -2.2035 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 -4.2461 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 -6.5467 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8497 -5.1617 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1971 -4.5894 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3944 -7.6903 2.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0450 -8.2692 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -8.0739 -0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 -9.9798 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -12.2613 0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 -12.6450 0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0912 -10.7469 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -4.4828 2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -4.8328 2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 -6.4117 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2535 -6.1664 4.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5602 -4.5875 4.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 -5.6817 3.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 -7.2606 3.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 -7.1249 7.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0237 -6.4821 5.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -8.0609 5.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC02330243 $$$$ ZINC02349780 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 5.2658 -0.2322 -6.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -0.5005 -5.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 -0.0355 -4.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 -0.2799 -3.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2703 -0.9934 -2.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0729 -1.4643 -3.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7482 -1.2116 -4.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5998 -1.2431 -1.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9536 -0.7733 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5867 -1.2371 0.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5747 -1.9692 0.6068 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6339 -2.0061 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8203 -2.8741 -1.6758 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8201 -3.6161 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9306 -4.4300 -0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0357 -4.5013 -2.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8069 -5.0786 -0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7650 -5.9250 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5356 -6.5104 -1.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4840 -7.3469 -2.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6667 -7.6057 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9088 -7.0300 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9623 -6.1810 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2200 -5.5554 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0507 -4.1822 1.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2878 -3.6061 2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7025 -4.3872 3.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8769 -5.7498 3.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6381 -6.3375 2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 0.1196 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 -0.6834 -0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -0.0286 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 -0.7459 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -0.0779 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 1.3044 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 2.0216 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 1.3584 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6401 -1.0442 -7.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 -0.1658 -6.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 0.7073 -6.9134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4952 0.5196 -5.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0779 0.0835 -2.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 -2.0236 -2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 -1.5738 -4.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2469 -2.8283 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1921 -4.2621 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7725 -4.9579 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6147 -6.3123 -2.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3019 -7.8008 -3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4033 -8.2605 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8332 -7.2344 -0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7309 -3.5707 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1532 -2.5427 2.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8905 -3.9316 4.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2009 -6.3549 4.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7746 -7.4014 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 0.7579 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 0.7397 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -1.8256 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -0.6359 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 1.8249 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 3.1013 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 1.9190 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC02349780 $$$$ ZINC02386068 -OEChem-08230709463D 61 65 0 1 0 0 0 0 0999 V2000 0.4274 2.6521 -0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 2.9735 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 4.2989 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 5.3021 -0.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 4.9886 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 3.6490 -1.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7529 6.2404 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1119 6.4522 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 7.7376 -1.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 8.8200 -1.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 8.6175 -1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9034 7.3359 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 6.8062 -0.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4309 7.2524 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 6.8366 -1.6522 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7452 7.1540 -2.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 7.7620 -3.5541 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0241 6.7975 -2.3099 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 7.1430 -3.2780 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6595 7.0901 -4.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2315 6.1582 -3.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7680 4.7781 -3.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8721 4.3598 -4.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4435 3.0970 -5.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9178 2.2441 -4.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8192 2.6644 -2.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2445 3.9301 -2.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 0.9994 -4.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6056 0.6352 -5.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7598 0.0159 -6.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8686 -0.3488 -7.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8192 -0.1067 -8.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6629 0.5077 -8.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5562 0.8777 -6.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9240 -0.4713 -9.8702 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5605 8.5414 -3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0881 9.1836 -2.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7316 1.6163 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 2.1889 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 4.5479 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 3.3935 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 5.6101 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6514 7.8997 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 9.8244 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 9.4638 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8544 7.1581 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 8.3379 -2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 6.7970 -2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2534 6.3122 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5825 6.1462 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0448 6.4669 -3.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2852 5.0226 -5.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5209 2.7725 -6.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4101 2.0026 -2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1683 4.2576 -1.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5751 -0.1770 -5.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7691 -0.8266 -8.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 0.6965 -8.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 1.3561 -6.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6107 -1.3673 -10.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5241 9.0735 -3.7762 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 41 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC02386068 $$$$ ZINC02386116 -OEChem-08230709463D 63 66 0 1 0 0 0 0 0999 V2000 -5.8476 4.9576 -3.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9832 6.4655 -3.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7345 6.7241 -2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5917 7.0967 -3.2580 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0564 6.9124 -4.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 8.5820 -3.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 9.0937 -2.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 6.5049 -2.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 6.4979 -2.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 6.9824 -3.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 5.9540 -1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 5.9817 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 5.3234 0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0641 3.8428 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 3.1318 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 1.7483 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 1.7791 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 3.1749 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 4.1657 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 5.4525 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 6.5497 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 6.3757 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 5.1012 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 3.9977 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9031 7.1983 -4.7170 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5080 6.3539 -4.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3816 6.8765 -5.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2112 7.9595 -5.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0087 8.4440 -6.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9853 7.8359 -7.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1562 6.7459 -8.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3564 6.2688 -7.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7727 8.3074 -8.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6008 9.4327 -8.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2948 4.5172 -2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8389 4.5079 -3.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 4.7733 -4.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8311 7.7984 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7259 6.2744 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1817 6.2838 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3268 6.1181 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 7.0152 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 5.4379 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 5.7833 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 3.6550 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 1.1928 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 1.2500 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 7.5457 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 7.2362 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 4.9695 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 3.0044 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3583 5.2820 -4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9902 6.5406 -3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2323 8.4297 -4.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6533 9.2926 -6.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1364 6.2706 -9.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7106 5.4205 -7.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1762 9.7066 -9.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2818 9.1763 -7.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9760 10.2733 -8.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3736 9.3364 -3.9419 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 26 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 63 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 21 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC02386116 $$$$ ZINC02386123 -OEChem-08230709463D 63 69 0 1 0 0 0 0 0999 V2000 -1.2974 0.2753 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 1.1160 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2181 2.4880 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 3.0199 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 2.1820 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 0.7986 -0.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 3.0017 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 2.6341 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6889 3.6052 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3415 4.9443 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 5.3158 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 4.3516 -0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 4.4423 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 5.1973 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2381 5.3795 0.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 6.0309 1.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 6.4361 2.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0329 6.2336 2.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5442 6.9424 3.2946 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8184 7.6914 3.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8650 7.6293 2.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6156 8.6959 1.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8601 8.4132 0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6453 9.3384 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 10.6665 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 11.7219 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4685 12.9051 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 13.1748 0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 14.4886 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 14.7018 2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7902 13.6367 3.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2257 12.4625 3.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4530 12.2318 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9414 10.9110 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1844 9.8828 2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9258 10.1997 3.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4906 11.3766 4.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7726 5.9594 4.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5329 4.7870 4.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 -0.7951 -0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3819 0.7009 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0730 3.1428 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 0.1385 -0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 1.5899 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7244 3.3192 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 5.7006 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 6.3617 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 4.9441 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4542 4.6248 1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3105 6.1711 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 5.9101 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 6.8925 2.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2887 8.0839 3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2188 7.4393 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8264 9.1237 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0820 11.5270 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2857 13.6772 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5523 15.2737 0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1780 15.6651 2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 13.8204 4.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 9.4399 4.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 11.5538 5.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2423 6.3863 5.5966 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 43 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 35 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC02386123 $$$$ ZINC02386612 -OEChem-08230709463D 62 67 0 1 0 0 0 0 0999 V2000 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 1.7484 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 3.1317 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 3.8427 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 3.1750 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 1.7789 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 4.1658 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 3.9977 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 5.1009 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 6.3757 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 6.5498 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 5.4524 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 5.3234 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 5.9689 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 5.9420 1.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 6.4754 2.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 6.9503 3.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 6.4825 2.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 7.0629 3.4228 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9729 7.9193 3.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9157 7.5169 2.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 8.7619 1.6586 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4562 9.1900 1.2346 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1404 7.9828 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5775 6.9782 1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2070 5.8606 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4046 5.7430 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9723 6.7423 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3374 7.8676 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9196 8.8366 -1.5618 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6846 10.0886 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4536 10.3226 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2160 11.6114 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2080 12.6652 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4381 12.4345 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6760 11.1511 -1.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 6.0286 4.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2143 4.9204 4.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 1.1929 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 3.6549 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 1.2499 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 3.0043 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 4.9691 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 7.2361 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 7.5457 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 5.7924 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 5.4161 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 7.0017 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 6.1034 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4704 6.6605 2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4524 7.9487 3.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9828 9.5022 2.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4246 7.0676 2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5453 5.0787 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8967 4.8694 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1272 6.6497 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0359 11.7942 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0214 13.6693 0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4321 13.2585 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8554 10.9720 -3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 6.3385 5.6529 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 42 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 32 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC02386612 $$$$ ZINC02389735 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 -8.2173 0.0947 -10.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1733 -1.0009 -10.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0919 -1.3293 -11.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5756 -2.2560 -9.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8986 -0.5454 -9.8435 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8228 -0.1147 -8.5559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 0.4405 -8.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 0.8775 -6.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6684 0.7616 -5.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8450 0.2020 -6.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9237 -0.2302 -7.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5923 1.1914 -4.6468 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6245 2.5305 -4.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6539 3.0130 -3.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 4.3748 -2.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6910 5.2567 -3.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6675 4.7784 -5.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6286 3.4177 -5.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7272 6.7418 -3.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2975 7.2760 -3.5929 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7393 7.0014 -4.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3304 8.7770 -3.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8586 9.3089 -2.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 6.6976 -2.4148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 6.5939 -2.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 6.9803 -3.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7053 6.0623 -1.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 5.9820 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 5.3552 -0.0025 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1599 3.9011 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3895 3.2774 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4666 1.8973 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 1.1412 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 1.7568 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 3.1485 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1826 4.0563 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7472 5.3762 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 6.4094 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 6.1377 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 4.8297 0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 3.7898 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9818 0.9550 -10.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2049 -0.2855 -10.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2090 0.3950 -9.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3481 -2.1098 -11.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0642 -1.6768 -12.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -0.4352 -12.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7167 -2.0030 -8.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5060 -2.6524 -9.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7905 -3.0067 -9.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 0.5307 -8.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 1.3098 -6.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7008 0.1077 -5.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8412 -0.6618 -8.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6504 2.3246 -2.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7102 4.7509 -1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6751 5.4693 -6.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 3.0447 -6.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2590 6.9387 -2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2402 7.2386 -4.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 6.3891 -1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 6.9834 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 5.3670 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 5.8935 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 3.8662 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4303 1.4100 0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 0.0644 0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 1.1624 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 7.4314 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7290 6.9481 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5165 4.6218 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 2.7700 0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8839 9.5230 -4.4313 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 52 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 53 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 56 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 22 23 2 0 0 0 0 22 73 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 37 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 40 2 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC02389735 $$$$ ZINC02409010 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 9.0935 -0.1539 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7568 0.5889 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6115 -0.4095 -1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3430 0.2954 -1.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2261 -0.4446 -1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -1.6462 -1.3303 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9023 0.2036 -1.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 -0.5625 -1.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 0.0464 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 1.4216 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 2.1871 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 1.5859 -0.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 2.0186 -1.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 3.3666 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 3.8809 0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 5.1983 0.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 6.1126 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 7.4711 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9788 8.3881 -1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 7.9599 -2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 6.6270 -2.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 5.6898 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8218 4.2432 -1.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 3.8144 -3.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 9.7169 -0.8395 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 10.2900 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1241 9.6389 -0.3054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 11.5857 -0.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 12.3084 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 12.6276 -1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 13.3363 -1.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 13.7367 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 13.4253 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6635 12.7123 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2929 12.2093 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 11.8212 1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 12.4349 1.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6548 13.4417 1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 13.8343 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 13.2210 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9637 2.9341 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9094 0.5574 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1277 -0.8941 -0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1956 -0.6541 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7226 1.3292 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6546 1.0892 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6457 -1.1497 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7137 -0.9097 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -1.6306 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 -0.5447 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4887 3.2549 -0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 2.1811 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 7.8112 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8866 8.6863 -3.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 6.2996 -3.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 12.3184 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 13.5816 -2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 14.2941 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2834 13.7398 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 12.4695 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5258 11.0376 2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6310 12.1310 2.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 13.9227 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 14.6212 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 13.5281 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 2.7337 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 3.3839 2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 1.9999 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 40 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > ZINC02409010 $$$$ ZINC02436138 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 -4.7833 5.5960 8.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 4.9729 7.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 3.8421 6.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 3.1692 6.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 2.0619 5.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 1.3785 4.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 1.7994 4.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 2.9039 5.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 3.5899 6.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 1.1046 4.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 0.4028 4.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -0.0847 3.6599 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 0.2522 2.5334 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 0.9880 2.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 1.6863 1.4969 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 1.0990 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 1.5891 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 2.2685 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 1.2723 -2.4431 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 1.6456 -3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 2.8343 -3.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4494 3.2156 -4.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 2.4282 -5.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.2086 -5.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 0.8120 -4.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 -0.4087 -4.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 -1.1905 -5.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -0.7993 -6.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 0.3754 -6.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 0.2272 6.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.9420 6.5873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -1.2461 7.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 -0.4391 8.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 -0.7470 10.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -1.8653 10.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 -2.6744 9.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -2.3674 8.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 -2.2025 12.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4883 5.9137 7.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2592 4.8598 8.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4788 6.4586 8.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 4.6552 8.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 5.7091 6.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 1.7345 5.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 0.5165 4.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 3.2290 5.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 4.4518 6.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 0.0092 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 1.4807 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 0.7850 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 3.4769 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 4.1516 -4.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 2.7411 -6.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -0.7244 -3.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -2.1273 -5.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 -1.4376 -7.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 0.6660 -7.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 0.1197 6.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 1.0996 6.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 0.4318 8.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -0.1162 10.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -3.5473 10.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 -2.9995 7.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 -2.8496 12.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -1.2852 12.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 -2.7167 12.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC02436138 $$$$ ZINC02443594 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 4.0482 -0.7708 -6.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 -0.2604 -6.4590 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -0.5018 -5.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8180 -0.0345 -4.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1430 -0.2795 -3.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 -0.9933 -2.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0718 -1.4651 -3.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.2156 -4.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5996 -1.2429 -1.1728 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9536 -0.7733 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5867 -1.2371 0.9801 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5747 -1.9692 0.6067 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6336 -2.0059 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8200 -2.8732 -1.6765 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8199 -3.6157 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9305 -4.4292 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0356 -4.5000 -2.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8069 -5.0781 -0.1842 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7652 -5.9241 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5358 -6.5090 -1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4843 -7.3450 -2.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6670 -7.6040 -1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9091 -7.0289 -0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9625 -6.1802 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2202 -5.5552 1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0506 -4.1821 1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2877 -3.6065 2.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7026 -4.3881 3.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8772 -5.7506 3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6384 -6.3377 2.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 0.1196 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 -0.6834 -0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3670 -0.0286 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 -0.7459 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -0.0779 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 1.3044 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1252 2.0217 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3369 1.3584 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0354 -1.8553 -6.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2379 -0.3375 -6.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9174 -0.5088 -7.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4975 0.5211 -5.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0769 0.0840 -2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 -2.0241 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 -1.5795 -4.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2467 -2.8282 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1921 -4.2621 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7725 -4.9578 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6148 -6.3107 -2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3022 -7.7986 -3.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4037 -8.2586 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8335 -7.2334 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7307 -3.5703 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1530 -2.5432 2.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8906 -3.9328 4.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2013 -6.3560 4.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7750 -7.4016 2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 0.7579 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 0.7397 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2003 -1.8256 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -0.6358 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 1.8249 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 3.1013 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2600 1.9190 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC02443594 $$$$ ZINC02447194 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 7.3331 14.6583 2.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4884 13.4624 1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1433 13.4479 2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 12.3562 1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 11.2648 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 11.2835 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 12.3836 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1078 10.0916 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 10.0482 0.8037 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 8.8729 0.4582 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4484 8.0910 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 8.8394 0.5097 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9604 8.4004 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4211 8.4732 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8831 9.5723 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2011 9.1899 -2.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9067 7.8819 -3.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 7.4531 -1.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4087 6.3955 -0.2068 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 6.1435 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 4.7202 -0.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2572 3.9517 -0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 4.3011 -0.8808 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 2.9521 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 1.9636 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 0.6343 -0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 0.2864 -1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 1.2735 -2.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2820 2.6033 -1.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9840 -1.0228 -1.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1146 -1.3087 -2.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 -2.7997 -2.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6097 -3.4261 -4.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7225 -4.7945 -4.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 -5.5349 -3.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1144 -4.9076 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9969 -3.5401 -2.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7596 14.5184 3.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1366 14.7662 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7139 15.5554 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 14.2931 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 12.3459 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7447 10.4403 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1122 12.4012 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5845 9.0482 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0411 7.3733 0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9924 10.5573 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5997 9.8268 -3.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 7.2788 -3.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2051 6.8232 -1.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1615 6.3416 0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6647 4.9334 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 2.2341 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 -0.1347 -0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3865 1.0020 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 3.3717 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0170 -0.9206 -2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 -0.8365 -3.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 -2.8470 -4.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 -5.2846 -4.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5682 -6.6035 -3.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7038 -5.4861 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 -3.0500 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC02447194 $$$$ ZINC02447844 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -6.8761 11.4833 2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5600 11.1788 3.4082 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0324 9.9523 3.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7028 9.5927 4.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1675 8.3487 5.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9572 7.4508 4.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 7.8172 2.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8244 9.0609 2.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 6.1140 4.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0645 5.7672 5.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1725 5.2171 3.3963 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 3.9387 3.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 3.1255 2.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 1.7955 2.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 1.5666 4.0497 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 0.8604 1.9467 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 -0.3987 2.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 -1.0410 3.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 -2.3435 3.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1565 -2.3877 2.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 -1.2095 1.5769 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 -0.8787 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 -0.0798 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -0.5862 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5263 0.5113 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7686 1.6227 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 1.2586 0.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 -3.5103 1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5253 -3.9924 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 -5.0384 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 -5.6178 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -5.1489 2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 -4.0998 2.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 -3.3963 4.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 -4.6202 4.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4468 -5.5995 5.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8468 -5.3653 6.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2337 -4.1517 6.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2179 -3.1665 5.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3042 -0.5376 4.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 -0.1382 5.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6093 10.7674 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2886 12.4904 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9715 11.4242 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8655 10.2886 5.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9117 8.0696 6.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1193 7.1259 2.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0819 9.3438 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 6.4615 6.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 4.7922 5.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 5.4693 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 3.6246 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4342 2.9679 2.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 1.0691 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 -0.2913 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6573 -1.7978 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9173 -1.6307 0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 0.4659 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1330 2.6360 0.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 -3.5444 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1061 -5.4095 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 -6.4395 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 -5.6053 2.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 -3.7346 3.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9160 -4.8023 3.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 -6.5491 5.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 -6.1333 7.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7667 -3.9751 7.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 -2.2195 5.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 41 3 0 0 0 0 M END > ZINC02447844 $$$$ ZINC02450123 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 1.2877 -2.2025 12.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -1.8653 10.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3532 -2.6744 9.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 -2.3674 8.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -1.2461 7.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6044 -0.4391 8.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7471 -0.7470 10.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.9420 6.5873 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 0.2272 6.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0736 0.4028 4.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -0.0847 3.6599 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2597 0.2522 2.5334 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 0.9880 2.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 1.1046 4.0890 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 1.7994 4.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6577 2.9039 5.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 3.5899 6.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 3.1692 6.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2905 2.0619 5.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2953 1.3785 4.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 3.8421 6.7727 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 4.9729 7.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 1.6863 1.4969 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 1.0990 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 1.5891 -1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 2.2685 -1.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2884 1.2723 -2.4431 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0199 1.6456 -3.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7172 2.8343 -3.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4494 3.2156 -4.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 2.4282 -5.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8000 1.2086 -5.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0471 0.8120 -4.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 -0.4087 -4.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4073 -1.1905 -5.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1440 -0.7993 -6.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 0.3754 -6.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 -2.8496 12.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4306 -1.2852 12.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3949 -2.7167 12.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 -3.5473 10.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 -2.9995 7.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 0.4318 8.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3487 -0.1162 10.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 0.1197 6.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9883 1.0996 6.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 3.2290 5.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 4.4518 6.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3167 1.7345 5.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5431 0.5165 4.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4296 5.4168 8.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 4.6552 8.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0774 5.7091 6.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 0.0092 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 1.4807 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 0.7850 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6955 3.4769 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 4.1516 -4.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0706 2.7411 -6.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -0.7244 -3.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 -2.1273 -5.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 -1.4376 -7.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 0.6660 -7.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC02450123 $$$$ ZINC02450419 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 14.5027 -0.1580 -11.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3303 -0.3527 -10.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5372 -0.4506 -8.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4641 -0.6290 -7.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1781 -0.7100 -8.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9738 -0.6172 -9.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0495 -0.4326 -10.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1208 -0.8854 -7.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8257 -0.9599 -8.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7860 -1.1542 -7.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1521 -0.2131 -6.4291 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 -0.7291 -5.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4051 -2.0390 -5.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3373 -2.3510 -6.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7655 -3.6900 -6.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8970 -4.1679 -8.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1342 -3.9701 -9.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0742 -4.5845 -10.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 -5.1138 -9.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7517 -4.8583 -8.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4765 -3.1785 -4.6641 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 -2.0224 -3.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -2.7947 -2.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6223 -4.0074 -2.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 -2.1378 -1.8999 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 -2.8497 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5153 -4.1029 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7578 -4.8026 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -4.2623 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9940 -3.0190 1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7590 -2.3037 0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2940 -0.9673 0.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 0.0037 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9536 1.2454 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 1.5273 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1351 0.5676 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 -0.6776 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8848 -1.1301 -11.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1831 0.4049 -11.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2882 0.3919 -10.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5385 -0.3879 -8.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6262 -0.7051 -6.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9740 -0.6844 -10.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8905 -0.3551 -11.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7938 -1.8005 -8.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6217 -0.0355 -8.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8045 -3.6544 -7.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6734 -4.3763 -6.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9743 -3.4449 -9.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 -4.6185 -11.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3356 -5.6530 -9.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8895 -1.4035 -4.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 -1.3865 -3.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 -1.1708 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 -4.5299 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 -5.7758 -0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0947 -4.8158 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7891 -2.6011 2.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4044 -0.2155 1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 2.0000 1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6825 2.5006 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 0.7931 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 -1.4263 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC02450419 $$$$ ZINC02450993 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 7.9929 0.6200 -5.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7730 0.0684 -5.6126 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 0.1642 -4.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -0.3507 -5.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -0.2531 -4.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4499 0.3602 -3.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6661 0.8803 -2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7788 0.7772 -3.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 0.4595 -2.3546 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6780 1.6114 -1.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 1.2480 -1.1925 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6436 -0.0322 -1.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6266 -0.5672 -1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 -2.2860 -1.9256 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -2.9732 -0.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -4.4762 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 -5.0285 -1.5008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 -5.2067 -0.1814 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 -6.6054 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2791 -7.3276 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 -8.7059 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 -9.3697 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -8.6488 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 -7.2703 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 -10.7270 -0.4752 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -11.4180 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 -10.7404 1.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0032 -11.4457 2.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -12.8249 2.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 -13.5022 1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 -12.8022 0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0486 2.9949 -2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9362 3.2281 -3.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 4.5209 -3.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 5.5878 -3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8696 5.3656 -1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5174 4.0722 -1.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3547 6.4180 -1.2711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 7.7245 -1.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7845 0.4768 -5.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8598 1.6854 -4.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2649 0.1185 -4.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3847 -0.8281 -6.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -0.6537 -4.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 1.3615 -1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 1.1779 -3.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 -2.5895 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3079 -2.6836 -1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7819 -4.7640 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 -6.8113 -0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 -9.2675 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 -9.1660 -0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 -6.7092 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 -9.6629 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -10.9190 3.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3797 -13.3741 3.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8811 -14.5795 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2244 -13.3316 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 2.3969 -3.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9602 4.7001 -4.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0217 6.5976 -3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8339 3.8980 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 8.4710 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8433 7.8147 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 7.8843 -2.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC02450993 $$$$ ZINC02451355 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 9.0057 2.2961 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0315 1.1964 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7677 0.2615 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 0.3984 -1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7343 1.8201 -0.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 2.7073 -2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 3.2818 -2.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3506 2.9661 -1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 2.0748 -0.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5569 1.5033 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0780 3.5779 -2.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 4.1677 -3.3562 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 4.5904 -3.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 4.2909 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 3.6333 -1.4857 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 3.1029 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0175 1.7477 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6592 0.5774 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 -0.4304 -0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 0.1843 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 1.5035 -0.1835 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6605 4.6681 -1.8881 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 5.5204 -3.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 5.9478 -3.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 5.7005 -2.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1876 6.6048 -4.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4898 7.0911 -4.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4152 6.3910 -3.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7021 6.8733 -3.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0761 8.0553 -3.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1661 8.7627 -4.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 8.2891 -4.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 9.0483 -5.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 9.3438 -5.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 10.0468 -5.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 10.4668 -7.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 10.1806 -7.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 9.4740 -6.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5736 2.8646 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9440 1.8450 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1937 2.9622 -0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0737 -0.5220 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7060 -0.1896 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 0.8299 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8261 1.0645 -2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5764 -0.0527 -1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9441 -0.3850 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6487 2.9504 -2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5370 3.9744 -3.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 1.8299 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5701 0.8100 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 3.7805 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6178 3.0110 0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7264 0.4349 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 -1.4904 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4842 -0.3007 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 6.3984 -3.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 4.8465 -4.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7080 6.7402 -5.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1293 5.4681 -2.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4197 6.3256 -2.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0840 8.4259 -3.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4621 9.6847 -5.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3620 9.0200 -4.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 10.2731 -5.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 11.0200 -7.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5508 10.5109 -8.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1877 9.2511 -7.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > ZINC02451355 $$$$ ZINC02453001 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -18.5168 7.6056 0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8874 7.4396 2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2986 6.0884 2.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3707 8.5640 2.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3863 7.4993 1.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7808 8.6337 1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4072 8.6949 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6281 7.6090 1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2456 6.4654 2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6199 6.4192 2.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1556 7.6676 1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4280 8.7487 1.3893 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1832 8.4349 1.3300 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0405 7.1326 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2892 6.5994 1.5833 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6344 5.1847 1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4772 4.7906 3.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4642 4.7362 4.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8754 4.3203 5.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5624 4.1533 5.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3269 4.4395 3.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5206 6.2417 1.4078 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3577 7.6114 1.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9514 7.0725 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7548 5.8797 1.2329 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 7.9159 0.9745 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 7.4291 1.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3045 6.1677 0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 5.6886 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 6.4676 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 7.7259 1.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 8.2081 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 5.9956 1.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1979 6.7433 1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1215 6.9052 3.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 7.6655 3.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 8.2649 3.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 8.1095 1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 7.3459 1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1725 6.8046 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.6025 7.5624 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2238 8.5682 0.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8502 5.9701 3.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3842 6.0452 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9542 5.2874 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0777 9.5266 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4563 8.5208 3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9223 8.4457 3.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3848 9.4734 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9358 9.5809 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6487 5.6200 2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0987 5.5366 2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6672 5.0253 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9722 4.5768 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5068 4.9643 3.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3818 4.1698 6.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8229 3.8415 5.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4492 8.3031 2.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5831 8.1343 0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0732 8.8599 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 5.5616 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7810 4.7075 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5197 8.3300 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 9.1892 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 6.4375 3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 7.7921 4.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8309 8.8592 3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9651 8.5821 1.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 7.2218 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 52 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > ZINC02453001 $$$$ ZINC02453412 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -9.1263 16.1337 -1.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2161 14.9465 -1.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7155 14.2845 -2.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8809 13.1960 -2.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 12.7671 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0535 13.4295 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8828 14.5213 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7245 11.6965 -1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4217 11.3111 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5055 10.1147 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 8.8632 0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 8.1018 0.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 8.8313 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1364 10.1409 0.0851 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3097 11.2755 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 12.1329 1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4882 13.2462 1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6797 13.5133 0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6883 12.6596 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 11.5433 -1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 14.6121 0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0793 15.4470 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 8.2359 0.0555 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 6.4521 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 5.7164 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 6.3371 0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2466 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 3.5621 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1817 2.1913 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4781 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2367 2.1584 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2577 3.5291 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2172 -0.6874 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 -2.0673 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0396 -2.7725 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 -2.0999 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1942 -0.7202 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1616 15.7951 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0001 16.8201 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8755 16.6445 -2.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9773 14.6186 -3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4898 12.6795 -3.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7973 13.0947 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2746 15.0404 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3442 11.0557 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9310 12.1379 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9375 11.9273 2.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 13.9112 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 12.8681 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5076 10.8788 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 16.2856 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9340 15.8232 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 14.8692 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 6.2076 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9499 6.1765 0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0942 4.1135 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 1.6628 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 1.6045 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2009 4.0550 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -0.1378 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 -2.5977 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0543 -3.8524 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0952 -2.6558 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.1962 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC02453412 $$$$ ZINC02484092 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 -0.5703 1.7779 3.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0786 1.1786 2.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8222 2.6646 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 1.5711 -1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 1.2584 -2.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 0.5731 -2.5339 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 1.7451 -3.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 1.1012 -4.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 1.9277 -5.3204 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6756 2.9170 -5.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7881 2.9365 -4.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 3.9975 -4.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0507 3.8683 -2.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 4.8572 -2.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0319 5.9936 -3.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 6.1265 -4.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 5.1368 -4.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 7.0608 -3.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0875 8.1948 -3.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 9.1867 -3.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 9.0531 -2.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 7.9278 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8778 6.9315 -2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7193 -0.2034 -4.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 -1.2568 -3.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 -2.4703 -3.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9141 -2.6456 -3.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 -1.5966 -4.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0836 -0.3768 -4.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 -1.7702 -4.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7282 -0.6517 -4.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1756 -1.0287 -4.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6033 -1.5624 -6.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9300 -1.9132 -6.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8310 -1.7201 -5.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4045 -1.1811 -4.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0767 -0.8356 -3.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4992 -3.8428 -3.2408 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6574 -4.8746 -2.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0295 0.9914 1.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 1.4925 4.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 2.8644 3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5897 1.4039 3.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 0.0921 2.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 1.5526 2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 2.1175 -1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 2.9908 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6346 4.7558 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 7.0067 -5.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4089 5.2398 -5.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 8.2982 -4.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 10.0673 -4.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5725 9.8301 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 7.8288 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8300 6.0531 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -1.1226 -3.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9685 -3.2855 -2.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6749 0.4387 -4.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6561 0.1833 -4.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3034 -0.3609 -5.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9002 -1.7092 -6.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2632 -2.3346 -7.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8683 -1.9906 -5.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1084 -1.0302 -3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7434 -0.4145 -2.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 -5.7748 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 -5.0901 -3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2178 -4.5460 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 0.0250 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 42 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 50 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 13 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 40 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 73 1 0 0 0 0 M END > ZINC02484092 $$$$ ZINC02484126 -OEChem-08230709463D 75 79 0 1 0 0 0 0 0999 V2000 7.3550 9.6641 -3.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 9.2693 -2.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4350 7.7773 -2.4946 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7717 7.5578 -3.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7221 6.9623 -2.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 7.4086 -1.1823 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4036 7.6281 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4532 8.2236 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6339 8.0253 -2.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4156 5.9800 -1.1862 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 5.3171 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4225 5.9051 1.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 3.8848 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8709 2.7291 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0981 1.6723 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 1.9514 -0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 3.2733 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 3.9431 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 5.3305 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 5.9591 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 5.2535 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 3.8486 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 3.1638 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1641 1.7641 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 1.7461 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2866 3.1065 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3531 2.7590 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0247 3.7645 -0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4039 3.7921 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1256 2.8203 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4600 1.8137 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0775 1.7851 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1694 0.8620 1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4215 -0.1400 1.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3692 -1.1004 2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8042 -2.2264 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6777 -3.1047 2.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1077 -2.8626 3.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6683 -1.7395 4.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7992 -0.8583 3.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4844 2.8507 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1018 3.9110 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5965 10.7270 -3.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2597 9.0865 -4.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6228 9.4600 -4.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8694 9.8469 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5062 9.4734 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4806 5.8994 -2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2171 7.2250 -3.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3855 7.1819 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 7.8981 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 9.2810 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 8.5131 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 5.5112 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 5.9241 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 7.0383 0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 5.7791 0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.2325 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 1.1780 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 3.6127 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4650 4.5222 -1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9227 4.5716 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5599 1.0075 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7900 0.3327 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7970 -0.6822 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4647 -2.4179 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0212 -3.9819 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7872 -3.5507 4.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0042 -1.5504 5.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4560 0.0191 4.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1855 3.8179 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7988 3.8549 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7919 4.8692 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 8 52 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 55 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 27 2 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 32 2 0 0 0 0 31 42 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 40 2 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 42 43 1 0 0 0 0 43 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 M END > ZINC02484126 $$$$ ZINC02484150 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 2.9564 -10.2394 -1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 -9.1857 -2.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 -9.3734 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 -10.5459 -1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7237 -10.7351 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6885 -9.7567 -0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3894 -8.5848 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1185 -8.3864 -1.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8211 -7.2319 -2.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 -7.2108 -3.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 -7.5204 -1.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2360 -6.4695 -0.4758 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0650 -5.4077 -0.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9860 -5.3220 -1.2231 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8571 -4.3554 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0422 -3.1285 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1848 -2.5183 1.6125 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8986 -3.1197 2.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3820 -4.2618 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2802 -5.2201 2.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7553 -5.0009 3.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5699 -5.9389 4.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7185 -7.1256 3.0725 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7097 -6.3653 1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2388 -2.6799 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6862 -2.9305 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 -2.5124 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8427 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -1.5896 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -2.0018 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -1.4324 -3.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -1.7251 -5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -10.4079 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0047 -9.9620 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3284 -11.1520 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7036 -11.3118 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9614 -11.6494 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6783 -9.9084 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7653 -6.2341 -4.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0958 -7.4010 -4.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4348 -7.9814 -4.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3736 -7.0906 -2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4305 -7.9624 -1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5019 -6.5378 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4677 -4.1260 4.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0254 -5.9627 5.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4736 -6.7056 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6189 -3.4518 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2864 -2.7073 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6902 -1.8026 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -2.8039 -5.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.3441 -6.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5035 -1.2505 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 55 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC02484150 $$$$ ZINC02484177 -OEChem-08230709463D 72 76 0 0 0 0 0 0 0999 V2000 0.5022 -2.6988 -1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 -2.1857 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 -2.6760 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5271 -2.7122 1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 0.0285 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 4.0736 1.3936 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1412 5.3973 1.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 6.1927 0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 5.8794 3.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 6.1929 3.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 6.5865 5.0341 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 6.5654 5.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 6.1517 3.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 6.0130 3.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5149 6.2922 4.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 6.0269 3.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 5.6093 2.4706 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9059 5.5930 2.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7408 6.0876 3.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 5.0670 2.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5199 4.9698 2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4279 5.8864 2.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 6.9082 3.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 7.0126 4.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8842 7.8061 4.2309 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3675 8.8275 5.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4933 9.7220 5.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1854 9.4301 6.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2215 10.2477 7.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5584 11.3632 6.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 11.6583 5.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8301 10.8376 4.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7448 5.7876 2.5706 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1220 4.7160 1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0021 -2.3237 -2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5170 -3.7887 -1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5303 -2.3495 -1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -2.3105 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 -3.7659 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 -2.3010 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -2.3629 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -3.8021 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0448 -2.3467 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 1.9634 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.4987 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0306 3.9704 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 3.9462 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 3.4396 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 6.6418 5.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 6.1290 4.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3493 5.2974 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 4.3523 2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8606 4.1784 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3119 7.8068 4.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 9.4179 4.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8967 8.3693 5.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9193 8.5610 7.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7654 10.0169 8.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3655 12.0040 6.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1257 12.5298 4.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 11.0681 3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1971 4.7524 1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8617 3.7646 2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5950 4.8138 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 51 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 56 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 24 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 24 59 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > ZINC02484177 $$$$ ZINC02484213 -OEChem-08230709463D 76 80 0 0 0 0 0 0 0999 V2000 5.7489 1.8162 3.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2551 0.5718 2.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7551 -0.6822 3.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 0.5777 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 0.5740 1.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 0.5781 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 0.5848 -1.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 0.5744 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 1.7243 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.2016 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -0.5185 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -1.9462 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -2.3220 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -3.6552 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -4.6315 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 -4.2582 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -2.9259 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -6.0673 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 -7.0457 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -8.3804 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -8.7484 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 -7.7820 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 -6.4441 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5399 3.1640 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 3.6026 0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0025 4.9423 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2073 5.8557 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 5.4232 -0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 4.0805 -0.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 6.3204 -1.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8510 5.8066 -2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 6.9382 -2.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 7.6130 -2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2538 8.6545 -2.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 9.0140 -3.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9391 8.3354 -4.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 7.2977 -3.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 7.1749 0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 7.5487 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7850 0.5757 2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 0.5702 3.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6590 1.8135 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1220 1.8120 4.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1051 2.7096 2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1157 -1.5688 2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1282 -0.6864 4.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 -0.6850 3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0920 -0.3088 0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0876 1.4711 0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 0.5686 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -1.5665 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 -3.9458 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 -5.0151 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -2.6373 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 -6.7596 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -9.1392 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -9.7942 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3895 -8.0751 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 -5.6905 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 2.8933 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8809 5.2805 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1329 3.7430 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 5.0828 -2.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 5.3200 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8370 7.3293 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0303 9.1849 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 9.8252 -4.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 8.6162 -5.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4883 6.7675 -4.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5973 7.2711 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5741 7.0341 0.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8565 8.6262 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1456 -0.3108 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1412 1.4691 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2389 0.5723 3.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 41 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 6 1 0 0 0 0 5 51 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 42 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > ZINC02484213 $$$$ ZINC02484254 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 6.2366 2.0166 0.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 0.5777 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2553 -0.0371 2.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 0.5740 1.1317 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 0.5781 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1797 0.5848 -1.0884 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1122 0.5744 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 1.7243 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.2016 0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -0.5185 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6086 -1.9462 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -2.3220 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -3.6552 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 -4.6315 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 -4.2582 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -2.9259 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -6.0673 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 -7.0457 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -8.3804 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3603 -8.7484 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 -7.7820 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -6.4441 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5400 3.1640 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6735 3.6020 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0025 4.9417 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2074 5.8557 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0740 5.4238 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 4.0811 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2961 6.3214 -1.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 5.8082 -2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 6.9402 -2.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 7.6150 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2529 8.6569 -2.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 9.0169 -3.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9381 8.3384 -4.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 7.3003 -3.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5349 7.1749 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7105 7.5481 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8633 2.4546 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 2.6009 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 2.0193 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0881 -0.0067 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8954 -1.0622 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3453 -0.0344 2.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8986 0.5472 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7895 0.5686 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -1.5665 -0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3370 -3.9458 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 -5.0151 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -2.6373 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 -6.7596 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2584 -9.1393 -0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 -9.7943 -0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3895 -8.0751 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7855 -5.6905 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 2.8922 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 5.2795 1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 3.7441 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 5.0847 -2.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 5.3214 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 7.3308 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0293 9.1871 -2.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 9.8284 -4.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 8.6197 -5.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4876 6.7702 -4.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 7.2697 1.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 7.0338 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8566 8.6256 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 38 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > ZINC02484254 $$$$ ZINC02484340 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 10.8123 -3.7017 5.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3217 -3.8751 4.4975 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7202 -4.9902 3.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5654 -5.9009 4.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9698 -7.0359 3.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5360 -7.2734 2.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6904 -6.3812 1.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2782 -5.2262 2.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3796 -4.2652 1.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8553 -4.3575 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0414 -3.1300 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 -2.5203 1.6127 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8977 -3.1234 2.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2385 -2.6804 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6860 -2.9310 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 -2.5129 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8427 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -1.5896 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -2.0018 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0066 -1.4320 -3.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -1.7247 -5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0618 -5.4114 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9825 -5.3269 -1.2244 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2315 -6.4722 -0.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4375 -7.5235 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3821 -8.5866 -1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6107 -9.6641 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6406 -10.6368 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4460 -10.5370 -1.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2197 -9.4624 -1.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1876 -8.4871 -1.9999 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0995 -8.8319 1.5680 Br 0 0 0 0 0 0 0 0 0 0 0 0 10.4912 -4.5404 6.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9014 -3.6590 5.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4187 -2.7736 6.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9081 -5.7228 5.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6282 -7.7423 4.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3504 -6.5724 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6185 -3.4523 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2863 -2.7075 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6903 -1.8024 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5040 -1.2504 -5.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6344 -2.8035 -5.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 -1.3433 -6.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4976 -6.5395 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3677 -7.0937 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4239 -7.9666 -1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5457 -9.7441 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8176 -11.4765 0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 -11.2989 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2865 -9.3847 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0108 -7.6475 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC02484340 $$$$ ZINC02484378 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 7.0717 -13.8406 -5.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -12.7637 -5.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9367 -11.6791 -4.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5518 -11.7680 -2.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3615 -10.7726 -2.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5565 -9.6882 -2.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9373 -9.6019 -3.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1310 -10.5951 -4.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3491 -8.6031 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4234 -7.5273 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2218 -6.4724 -0.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0551 -5.4138 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9750 -5.3343 -1.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8531 -4.3571 0.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0429 -3.1273 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1808 -2.5199 1.6145 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8985 -3.1192 2.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3822 -4.2606 1.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2811 -5.2202 2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8386 -5.1233 3.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5928 -6.2203 4.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5519 -6.9591 2.9326 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7753 -6.3819 2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2392 -2.6791 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6865 -2.9301 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 -2.5124 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8427 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -1.5896 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -2.0018 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -1.4324 -3.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -1.7251 -5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -14.2678 -4.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0859 -13.3960 -5.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2223 -14.6251 -5.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0743 -12.3365 -6.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1308 -13.2082 -5.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1812 -12.6149 -2.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8420 -10.8421 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3049 -8.7568 -3.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 -10.5255 -5.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4192 -9.0301 -0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3637 -8.1576 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3534 -7.1003 -2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4088 -7.9727 -1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4886 -6.5358 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6727 -4.3319 4.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1481 -6.4670 4.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5742 -6.7691 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6191 -3.4514 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2862 -2.7076 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6904 -1.8024 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -2.8039 -5.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.3441 -6.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5035 -1.2505 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 53 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 56 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 38 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > ZINC02484378 $$$$ ZINC02484413 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 5.5290 -1.7250 -5.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0063 -1.4324 -3.9456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8427 -2.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9384 -2.5125 -3.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6864 -2.9302 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2389 -2.6796 -0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0373 -2.0018 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2882 -1.5896 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0428 -3.1274 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8539 -4.3567 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3816 -4.2609 1.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8983 -3.1202 2.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1804 -2.5201 1.6146 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2819 -5.2225 2.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6995 -6.3735 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5411 -7.2678 2.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9726 -7.0276 3.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5621 -5.8891 4.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7252 -4.9834 3.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0275 -5.6407 5.8289 N 0 3 0 0 0 0 0 0 0 0 0 0 11.6673 -4.6398 6.4222 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7707 -6.4372 6.3736 O 0 5 0 0 0 0 0 0 0 0 0 0 13.0319 -8.1592 4.5544 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.0574 -5.4140 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9775 -5.3334 -1.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2248 -6.4731 -0.4686 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4277 -7.5273 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3702 -8.5877 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5971 -9.6637 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 -10.6338 -0.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 -10.5332 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2054 -9.4602 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1754 -8.4873 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6346 -2.8039 -5.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8476 -1.3440 -6.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5036 -1.2505 -5.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2866 -2.7071 -4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6192 -3.4512 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6905 -1.8021 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3639 -6.5618 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8646 -8.1577 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4094 -4.0937 4.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4912 -6.5373 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3580 -7.0998 -2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4133 -7.9721 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5324 -9.7444 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8008 -11.4724 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6722 -11.2931 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 -9.3817 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 -7.6489 -2.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 21 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 31 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 40 2 0 0 0 0 39 63 1 0 0 0 0 40 41 1 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC02484413 $$$$ ZINC02506261 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -2.4047 1.2708 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2121 2.0576 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 1.3860 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0200 0.0036 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 -0.6830 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3978 0.0309 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 1.4095 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 2.0913 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 3.4505 0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 4.0525 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8869 3.3877 2.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8084 5.5209 1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 6.2885 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 7.6589 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5373 8.2740 1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4603 7.5198 2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5945 6.1481 2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -2.1571 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 -2.7934 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3606 -4.1943 -0.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5353 -4.8550 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5816 -4.2351 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -6.3298 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3523 -7.0459 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 -8.4244 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5834 -9.1037 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7756 -8.4077 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 -7.0208 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -6.3360 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1452 -7.1076 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3351 -6.1831 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8952 -5.7556 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9834 -4.9033 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5183 -4.4872 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9618 -4.9192 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8700 -5.7670 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7509 -9.3925 -0.0792 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.4084 0.6479 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 0.6359 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2737 1.9287 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 -0.5443 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -0.4971 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3092 1.9600 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0602 5.8100 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 8.2534 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4312 9.3476 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 8.0063 3.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5345 5.5607 3.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2844 -2.7075 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5262 -4.6887 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4088 -6.5204 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5922 -10.1836 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7129 -8.9441 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1655 -7.7422 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1816 -7.7304 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4800 -6.0842 -2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4180 -4.5654 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3709 -3.8243 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3797 -4.5941 2.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4352 -6.1045 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 37 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC02506261 $$$$ ZINC02506473 -OEChem-08230709463D 66 69 0 1 0 0 0 0 0999 V2000 1.7567 17.7899 -0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 16.2904 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 15.5149 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 14.1417 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 13.5346 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 14.3236 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 15.6953 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3650 12.0648 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3664 11.3813 -0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 11.4823 1.2725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 10.1236 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0963 9.4154 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1090 8.0370 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3254 7.3503 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 8.0635 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 9.4454 1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 10.1427 1.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8834 9.3828 1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 5.8766 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 5.2156 1.4184 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2391 3.8152 1.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 3.1288 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 3.7236 1.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9048 1.6224 1.4965 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3214 1.2870 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 1.0860 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 1.1345 1.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 -0.0937 2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 -0.8626 2.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 -2.1071 3.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7395 -2.5977 3.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8529 -1.8258 2.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6840 -0.5796 2.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 -3.9390 3.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1984 -4.4283 4.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 -5.6786 4.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 -6.4413 5.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9774 -5.9585 4.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 -4.7117 4.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 18.2182 -0.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 18.1849 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 18.0511 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 15.9858 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5653 13.5376 -2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 13.8607 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5566 16.3065 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 9.9451 1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 7.4882 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4691 7.5365 1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9279 8.7320 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 10.0595 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 8.7772 2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 5.3470 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 3.3395 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 -0.0036 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 1.4581 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 1.4214 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3032 -0.4839 2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -2.7031 3.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8470 -2.2035 3.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5463 0.0191 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0638 -3.8320 3.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3504 -6.0606 4.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 -7.4172 5.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 -6.5582 5.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8109 -4.3354 4.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC02506473 $$$$ ZINC02506474 -OEChem-08230709463D 63 66 0 1 0 0 0 0 0999 V2000 1.7771 -9.1378 1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -8.6298 0.1136 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6783 -8.9869 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -7.1228 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 -6.5243 0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -6.4401 0.1823 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1789 -5.0391 0.1846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0617 -4.3817 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 -2.9075 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 -2.1975 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1131 -0.8196 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -0.1364 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 -0.8379 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 -2.2159 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 1.2221 0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3186 1.8346 1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 1.1766 2.3651 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4434 3.3051 1.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 4.0653 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 5.4380 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 6.0648 1.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 5.3203 2.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8825 3.9439 2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2829 3.0103 3.9900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6464 -9.1161 -0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -10.2721 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 -10.7291 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1906 -11.9057 -1.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0674 -12.6253 -2.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 -12.1656 -1.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 -10.9913 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2062 -13.7819 -2.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -14.1957 -3.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4941 -15.4877 -4.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5282 -16.6965 -3.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4827 -17.8817 -4.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4140 -17.8580 -5.4212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3856 -16.6493 -6.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 -15.4641 -5.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 -8.7669 1.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -10.2278 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4154 -8.7807 2.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 -6.9187 0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8763 -4.9146 0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0680 -2.7279 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 -0.2701 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -0.3026 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -2.7606 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2266 3.5786 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 6.0263 -0.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 7.1407 1.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 5.8160 3.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 -10.1668 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 -12.2636 -2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9282 -12.7260 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6771 -10.6333 -0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0255 -13.4282 -3.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0978 -14.3444 -2.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5864 -16.7150 -2.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5046 -18.8260 -3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3822 -18.7840 -5.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3319 -16.6308 -7.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4032 -14.5197 -5.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 25 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 M END > ZINC02506474 $$$$ ZINC02506494 -OEChem-08230709463D 65 68 0 1 0 0 0 0 0999 V2000 2.5886 9.2644 1.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5022 7.8033 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 7.7101 -0.2994 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1066 8.3700 -0.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 6.2907 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 5.6463 -1.1775 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 5.7372 -0.7147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 4.4176 -1.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0204 3.8845 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 2.4959 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8607 1.7523 -2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6711 0.4540 -2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5925 -0.1174 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 0.6181 -1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 1.9205 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 0.0548 -1.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 0.8665 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -1.3979 -2.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 -1.5761 -4.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3703 -0.6141 -4.8136 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 -2.9410 -4.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 -4.0487 -3.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -5.3208 -4.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 -5.5001 -5.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 -4.4067 -6.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -3.1293 -5.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5720 -6.8927 -6.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1355 8.1040 -0.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 9.3752 -0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 10.2603 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4232 11.5388 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 11.9813 -1.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 13.2957 -2.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1579 13.6907 -2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 12.8104 -2.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0723 11.5304 -2.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 11.0861 -1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5902 9.7733 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0394 8.5627 -1.2558 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 9.6485 1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8529 9.8549 1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3865 9.3308 2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 7.4192 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2378 7.2128 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6010 6.2524 -0.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8574 4.4582 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 2.1944 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5079 -0.1195 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 2.4932 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0821 1.7533 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 0.2976 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7538 1.1677 -0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6784 -3.9100 -2.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -6.1786 -3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0150 -4.5537 -7.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 -2.2767 -6.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6121 -7.1948 -6.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8561 -7.5842 -5.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3305 -6.9063 -7.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 9.9242 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 12.2117 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0823 13.9888 -2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3157 14.7015 -3.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2178 13.1492 -2.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9173 10.8594 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 28 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 29 38 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > ZINC02506494 $$$$ ZINC02507662 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 1.1507 -3.4997 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0771 -2.4434 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1045 -2.6914 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -1.7259 -0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 -0.5038 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7062 -0.2582 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -1.2283 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 0.7341 -0.4295 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4476 2.1149 0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4313 3.2563 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 4.2303 -0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 5.0300 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0479 4.6127 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4090 3.4657 1.4771 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6951 2.6703 2.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1625 1.3742 2.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4375 0.5910 3.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 1.1012 4.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7994 2.3938 4.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5169 3.1795 3.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4020 5.3838 1.9153 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6654 6.8034 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8109 7.6323 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3920 7.2963 2.3556 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1896 8.7470 0.6891 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3251 9.4537 1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1440 10.0682 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2662 10.7597 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5692 10.8503 1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7481 10.2413 2.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6288 9.5447 2.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6713 11.5357 2.3352 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4934 12.7739 2.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2204 13.3207 2.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0428 14.5815 3.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1309 15.2944 3.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3999 14.7496 3.8766 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5836 13.4913 3.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8220 -3.3753 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7157 -3.4007 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 -4.4872 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -3.6414 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -1.9203 -1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 0.6904 0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1994 -1.0380 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 1.7897 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5205 2.4441 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3066 0.9770 1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 -0.4192 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4797 0.4887 5.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6613 2.7896 5.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1573 4.1890 4.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7612 7.4113 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8998 6.4509 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6760 9.0599 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9056 10.0018 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9059 11.2337 -0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9846 10.3118 3.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9899 9.0703 3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3696 12.7626 2.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0526 15.0089 3.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9895 16.2784 4.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2481 15.3086 4.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5749 13.0661 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC02507662 $$$$ ZINC02520060 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 -17.8091 12.7426 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9342 12.7874 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7170 11.8810 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8998 11.9229 -0.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7717 11.1687 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9325 11.1643 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7873 10.4002 -2.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4686 9.6283 -0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3178 9.6318 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4583 10.4029 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2433 8.8080 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5089 8.8023 -1.9075 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9379 8.0646 0.1425 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7377 7.4279 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5629 8.1637 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3434 7.5222 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2898 6.1291 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4742 5.3933 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6893 6.0430 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9876 5.4382 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9401 4.1441 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7025 3.4875 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 2.1439 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 1.5014 -0.1607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3499 1.4525 -0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 2.1884 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0561 1.5261 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 2.2418 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 1.5703 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 0.1801 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 -0.5461 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0921 0.1109 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1089 -0.6124 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3034 0.0456 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 -0.6602 -0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1422 11.7195 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2323 13.0881 2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6763 13.3883 1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6011 13.8105 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5110 12.4419 -0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0500 10.8579 0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1402 12.2265 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1795 11.7609 -2.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1359 10.3974 -2.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0775 9.0335 1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1128 10.4094 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6053 9.2403 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4304 8.0952 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4373 4.3169 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6053 5.4749 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0731 6.0088 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 3.9999 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 3.2651 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 3.3191 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 2.1224 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 -0.3286 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 -1.6226 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0863 -1.6895 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8216 -0.9272 0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC02520060 $$$$ ZINC02520322 -OEChem-08230709463D 71 75 0 1 0 0 0 0 0999 V2000 -1.5086 6.8882 -2.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 7.2608 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4666 7.7774 -1.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 8.1545 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 8.0540 0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 8.6850 -0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 10.1076 -0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0613 10.4619 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9604 8.9406 -0.6114 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 7.8471 -0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6712 6.4727 -0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 5.8239 -0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 6.4455 -0.3932 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 4.3438 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 3.7219 0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0725 3.6950 -0.0921 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1033 2.2951 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2432 1.6713 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2838 0.2053 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5595 -0.5088 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7776 0.1747 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9454 -0.5287 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9435 -1.9194 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7765 -2.6154 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5539 -1.9229 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3291 -2.6077 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1516 -1.9289 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 -0.5370 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 0.1000 -0.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 0.5052 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1448 0.3748 -2.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1073 1.1079 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 1.6139 -2.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 2.1750 -2.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 2.2372 -1.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 1.7376 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 1.1739 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6040 11.8438 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4991 12.8515 -0.5660 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3428 12.8659 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 12.4273 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6572 11.1535 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 14.2464 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9033 6.1260 -2.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5129 6.5004 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 7.7727 -3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 6.3763 -0.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 8.0230 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 5.9761 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9013 4.1973 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1593 2.2318 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7923 1.2531 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8846 -0.0002 0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8818 -2.4540 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7905 -3.6939 -0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3238 -3.6862 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2267 -2.4825 -0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 1.5663 -3.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0712 2.5670 -3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3930 2.6816 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3683 1.7893 0.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 0.7847 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 11.9980 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9055 11.9755 -1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 12.2399 -2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 13.2246 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8195 10.7773 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 11.3702 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 14.9579 -0.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8285 14.5465 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0680 14.2288 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 42 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 43 1 0 0 0 0 41 42 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 43 69 1 0 0 0 0 43 70 1 0 0 0 0 43 71 1 0 0 0 0 M END > ZINC02520322 $$$$ ZINC02521198 -OEChem-08230709463D 63 66 0 1 0 0 0 0 0999 V2000 -0.0281 1.1201 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8076 1.6630 1.5359 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8485 2.7508 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 1.1062 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5771 0.3657 2.4058 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 1.4309 0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 0.9132 0.5017 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1625 1.2259 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5324 0.6812 -0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9576 -0.1765 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2404 -0.6815 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1088 -0.3478 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6900 0.5026 -1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4066 1.0167 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5434 0.8267 -2.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0471 1.7031 -3.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3709 -0.8522 -0.5186 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5720 -1.9792 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6305 -2.5491 -1.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.9372 -2.5222 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1492 -3.6904 -2.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4263 -4.1925 -2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4967 -3.5420 -1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2943 -2.3839 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0205 -1.8730 -0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7645 -1.5035 -0.1370 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.1543 1.2719 2.7451 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 2.0629 3.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 3.1244 2.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 3.9324 2.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 3.6755 4.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4934 2.6057 4.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 1.8046 4.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 4.5389 4.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 4.2864 5.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6758 5.0902 6.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1057 6.1509 5.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5065 6.4091 4.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 5.6089 3.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 0.0323 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9847 1.5229 0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 1.4184 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 2.0230 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8338 1.8852 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2826 -0.4409 1.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5690 -1.3413 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0808 1.6763 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7532 2.6509 -3.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1829 1.2473 -4.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8267 1.8797 -4.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3147 -4.1997 -2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5911 -5.0959 -2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4946 -3.9399 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8630 -0.9715 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8293 3.3201 1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6590 4.7605 2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 2.4040 5.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1244 0.9756 5.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 3.4610 6.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1474 4.8929 7.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9119 6.7801 5.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 7.2386 3.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 5.8118 2.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 27 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 54 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 M END > ZINC02521198 $$$$ ZINC02521221 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 2.2320 8.2996 1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 7.9111 -0.0948 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2377 8.2849 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9578 6.4101 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0459 5.8754 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 5.6618 -0.2196 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 4.2664 -0.3052 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 3.5458 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 2.0775 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 1.4599 -0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 0.0866 -0.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 -0.6854 -0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 -0.0763 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2135 1.3001 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 -0.8360 -0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 -0.1452 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -2.0389 -0.6795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 -2.5911 -1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -1.8931 -2.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 -4.0285 -2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 -4.5809 -3.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 -6.0277 -3.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 -6.8326 -2.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8195 -8.1881 -2.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6445 -8.7509 -3.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 -7.9602 -4.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 -6.6040 -4.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1657 8.4813 -0.1925 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 9.7604 -0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0898 10.4878 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1707 11.7881 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4169 12.3680 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5782 11.6334 -1.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4912 10.3354 -0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5072 13.7645 -2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7527 14.3473 -2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 15.6453 -2.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 16.3708 -2.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 15.7989 -2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 14.5001 -2.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 7.8647 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 7.9258 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1605 9.3852 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9674 6.0893 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 4.0218 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 2.0583 -0.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -0.3894 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 1.7737 -0.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 0.4251 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 0.5333 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3101 -0.8670 -0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 -4.6482 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 -3.9612 -4.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 -6.3942 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -8.8116 -1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 -9.8126 -3.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1524 -8.4067 -5.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 -5.9884 -5.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 10.0362 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 12.3548 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 12.0801 -1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 9.7658 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6552 13.7831 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7954 16.0966 -2.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7414 17.3877 -3.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 16.3700 -2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 14.0548 -2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 28 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC02521221 $$$$ ZINC02527720 -OEChem-08230709463D 62 67 0 1 0 0 0 0 0999 V2000 2.2863 5.2704 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 5.9402 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 5.2538 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 3.8485 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 3.1055 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2348 1.7457 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1626 1.7621 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1472 3.1674 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 3.9105 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 0.9523 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9427 0.6759 1.4623 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0626 1.6065 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2429 -0.1697 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1367 -0.8979 2.8620 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5111 -1.9173 2.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7149 -0.9197 3.2355 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 -0.2658 2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2077 -1.4504 4.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 -1.9673 5.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 -1.4078 4.5934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -1.9988 5.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 -1.8560 5.9134 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7756 -2.7248 4.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 -2.7374 3.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -3.6645 2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 -4.5803 3.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 -4.5749 4.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 -3.6425 5.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 -3.4146 7.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6129 -2.3546 7.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3565 -1.9511 8.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 -2.5998 9.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 -3.6540 9.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 -4.0644 8.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9295 -0.1548 3.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3680 0.5888 4.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 5.8390 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 7.0201 0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 5.7862 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2427 3.6110 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 1.2296 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 3.4051 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 1.5205 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3588 0.0072 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1224 0.4737 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2647 -0.8858 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5549 -1.0084 1.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 0.3093 2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8647 -1.4878 6.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6734 -3.0551 5.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -0.8140 5.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -2.0235 2.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -3.6729 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8006 -5.3021 2.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 -5.2919 5.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6822 -1.1280 8.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -2.2828 10.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 -4.1580 10.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 -4.8882 7.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2596 -0.3189 3.9816 O 0 5 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 31 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC02527720 $$$$ ZINC02531777 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 1.2287 15.7317 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 14.2322 0.5887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 13.4977 1.8018 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 12.1439 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 11.3698 2.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 9.9960 2.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 9.3797 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 10.1619 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 11.5351 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2502 7.9087 1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 7.2305 2.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 7.3163 0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 5.9631 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 5.3720 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 4.0222 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 3.1668 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 1.7698 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5516 0.9721 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7078 1.5193 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 2.8697 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2117 3.7197 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0666 5.1734 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 5.7895 0.6354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 7.0798 0.7565 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 7.6581 1.1084 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7017 8.9993 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7365 9.7066 0.9286 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0479 9.6204 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9276 11.0801 1.3665 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0121 11.8505 1.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0904 11.3341 1.8045 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 13.3198 1.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6958 13.9171 1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5756 15.3006 1.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6225 16.1078 1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8525 15.5461 1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9961 14.1378 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2216 13.5792 2.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2615 14.3958 2.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1237 15.7814 2.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9466 16.3581 2.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 15.9922 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 15.9790 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 16.2919 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 13.9716 -0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 13.9848 0.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 11.8467 3.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 9.3953 3.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 9.6897 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0074 12.1402 -0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 6.0038 -0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5700 3.6018 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 1.3313 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 -0.1011 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5550 0.8647 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 3.2817 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 5.1701 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 7.0933 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 9.2975 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4024 9.3064 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0674 11.4920 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 13.3005 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6358 15.7444 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 17.1811 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3424 12.5065 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2060 13.9626 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9629 16.4072 2.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8539 17.4338 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 41 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 41 2 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > ZINC02531777 $$$$ ZINC02531914 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 -6.3560 9.6950 0.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1158 8.8618 0.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4311 8.5279 1.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 7.7855 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 7.4262 2.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4406 6.6730 2.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 6.2695 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 6.6379 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8611 7.3860 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2336 5.4628 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 5.0759 2.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7141 5.1544 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9119 4.5156 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0859 5.2453 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 4.5947 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 3.2112 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2021 2.4696 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 3.1160 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7227 2.3302 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 2.9345 0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 2.1879 0.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 2.8071 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 3.9962 0.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0264 2.0222 0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1871 2.9158 0.6995 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4158 2.4304 0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5610 1.2507 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5842 3.3299 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4468 4.6495 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5436 5.5016 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7805 5.0688 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9664 3.7396 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8614 2.8544 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0473 1.5306 1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2884 1.1088 2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3776 1.9767 2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2326 3.2701 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0361 2.3357 -0.3201 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.0191 9.1196 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0542 10.6093 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8782 9.9497 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4527 9.4372 -0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4175 7.9476 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 7.7386 3.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 6.3940 3.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 6.3320 -0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4188 7.6670 -0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0489 6.3241 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2161 5.1681 -0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2509 1.3912 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 1.2519 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5342 1.2254 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1635 1.2325 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9253 1.5793 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0713 3.8569 0.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4775 5.0181 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4139 6.5252 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6195 5.7484 0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2117 0.8469 1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4296 0.0870 2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3513 1.6182 2.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0858 3.9320 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC02531914 $$$$ ZINC02541558 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 3.5321 3.1342 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 3.5287 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 3.0943 0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7272 3.4820 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5460 3.6251 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4956 5.1304 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5293 5.8744 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 7.2543 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 7.8936 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 7.1449 0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 5.7651 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 9.2511 1.0717 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4621 9.9571 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2378 11.4404 1.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 12.1035 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 13.4632 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 14.1616 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 13.4995 2.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5771 12.1389 2.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 1.5884 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 0.9442 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0949 4.2913 -1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 4.6185 -1.9178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3807 4.6906 -1.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8077 5.5099 -2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2876 5.8631 -1.9842 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4739 6.7991 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2055 6.6646 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4805 7.7060 1.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0252 8.8836 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2978 9.0266 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0225 7.9803 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2102 7.8644 -2.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7789 6.6107 -3.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8530 6.2645 -4.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3580 7.1640 -5.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7886 8.4121 -5.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7181 8.7668 -3.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 2.1892 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 3.9031 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9590 3.0169 2.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4682 3.2293 1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 3.3104 2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3717 5.3764 2.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 7.8350 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 7.6402 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3949 5.1818 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 9.7035 2.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 9.6765 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2179 11.5586 -0.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 13.9804 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 15.2246 1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1445 14.0452 3.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2217 11.6216 3.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6651 4.9579 -3.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 6.4253 -2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8755 4.9569 -1.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7799 5.7461 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2694 7.5992 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2385 9.6941 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7237 9.9475 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 5.2905 -4.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4155 6.8913 -6.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1818 9.1114 -5.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0560 9.7421 -3.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 66 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 34 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC02541558 $$$$ ZINC02542472 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 -1.9775 10.6605 2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9926 11.2549 1.3078 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3883 11.6117 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4792 12.1950 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 12.5584 -2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 12.3397 -2.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 11.7577 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 11.3924 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 12.7274 -3.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8341 13.2413 -4.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8977 12.5116 -4.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2596 12.9975 -5.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8319 14.2651 -5.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2145 14.7888 -6.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0399 14.0646 -7.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4331 14.5962 -9.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 13.8659 -10.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 12.5973 -10.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 12.0511 -9.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 12.7742 -7.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 12.2268 -6.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4455 10.8929 -6.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 10.4498 -5.3551 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 9.2258 -5.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 8.7246 -4.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 9.3735 -3.0759 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 7.3748 -4.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 6.7262 -5.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 6.8736 -2.8045 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4135 5.6186 -2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 4.9299 -1.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6045 3.6122 -1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6648 3.1686 -3.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 4.4743 -4.0424 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 1.8586 -3.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0360 1.2332 -2.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 1.3023 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 2.7519 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0888 5.5008 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 5.9537 0.7443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5307 10.4240 3.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8028 11.3581 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 9.7462 1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 12.3635 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 13.0115 -2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 11.5911 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 10.9386 0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9790 14.8450 -4.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6582 15.7729 -6.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8781 15.5788 -9.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 14.2767 -11.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5427 12.0384 -11.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 11.0663 -9.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3513 10.2796 -7.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 8.7392 -6.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1405 7.3917 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 2.0218 -4.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 1.1939 -3.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2555 0.1926 -2.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 1.7852 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 0.9098 -1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 0.7037 -0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 3.1044 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4365 2.8160 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 39 1 0 0 0 0 32 38 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 40 3 0 0 0 0 M END > ZINC02542472 $$$$ ZINC02542730 -OEChem-08230709463D 61 64 0 0 0 0 0 0 0999 V2000 4.8522 3.3719 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 2.8635 0.8403 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 1.5247 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 0.7216 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3655 -0.6535 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 -1.2107 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9745 -0.4043 0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 0.9623 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 1.7535 0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5798 2.3189 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 2.1869 -1.5556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 3.1040 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 3.2531 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 3.9921 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 4.5769 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 4.4299 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1213 3.6968 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2130 3.5120 -3.1878 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5585 -1.5149 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4241 -2.7922 0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5579 -3.6107 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4183 -4.9372 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 -5.4223 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6379 -5.8176 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6497 -5.3236 0.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3162 -5.1906 1.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0852 -5.6424 2.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7508 -5.5109 3.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6375 -4.9202 4.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8627 -4.4640 4.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2040 -4.5979 2.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2912 -7.1524 0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2148 -8.1201 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4647 -7.7799 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4036 -8.7650 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0950 -10.0899 -0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8480 -10.4321 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 -9.4503 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 3.1527 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8176 4.4505 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3526 2.9004 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4928 1.1563 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 -2.2734 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 -0.8366 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0714 2.7937 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1468 4.1114 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9319 5.1505 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 4.8889 -2.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5444 -1.0830 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4433 -3.2228 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0127 -5.8132 -1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3906 -6.1001 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7941 -5.8657 4.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3725 -4.8146 5.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5535 -4.0029 4.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1609 -4.2411 2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7048 -6.7456 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3781 -8.5004 -1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8290 -10.8590 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6093 -11.4677 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9334 -9.7180 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 37 2 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > ZINC02542730 $$$$ ZINC02544197 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 1.7836 15.7802 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7191 14.2854 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 13.5328 1.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9051 12.1805 1.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 11.3893 2.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 10.0170 2.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8523 9.4193 1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6573 10.2187 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 11.5903 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 7.9500 1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9955 7.2568 2.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6108 7.3758 0.1296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 6.0238 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 5.4390 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0935 4.0904 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 3.2293 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 1.8336 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0815 1.0302 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 1.5705 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 2.9197 0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 3.7751 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 5.2280 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6956 5.8366 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 7.1244 0.8167 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 7.6930 1.2461 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1200 9.0331 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 9.7462 1.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4354 9.6400 1.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3922 8.9272 1.8862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 10.9801 1.7259 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 11.5457 2.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5278 10.9121 3.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7263 11.4687 3.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1764 12.6512 3.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 13.3291 2.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2022 12.7752 1.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4572 13.4508 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9146 14.6322 0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1163 15.1805 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8672 14.5509 1.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 16.0296 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 16.0216 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6218 16.3543 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4911 14.0360 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 14.0440 0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 11.8518 3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2338 9.4030 3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4863 9.7610 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5239 12.2086 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 6.0749 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0590 3.6751 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 1.4004 -0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 -0.0421 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9991 0.9117 0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 3.3264 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 5.2153 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 7.1222 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8204 11.5510 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1932 9.9730 3.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3091 10.9547 4.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1089 13.0679 3.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5236 13.0377 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 15.1519 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4567 16.1193 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7964 14.9878 1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > ZINC02544197 $$$$ ZINC02544224 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 -7.9636 -3.2009 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2181 -2.9757 -1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0835 -2.2377 -1.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6969 -1.7412 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 -0.9971 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 -0.7307 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1548 -1.2306 -2.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3093 -1.9807 -2.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6912 -2.4682 -3.9934 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8508 -2.1658 -5.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5339 0.0708 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 0.3006 -2.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 0.5483 -0.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 1.1751 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 0.4443 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4155 1.0293 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5699 2.4073 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8318 3.0217 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 4.3586 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 5.1292 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 4.5655 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 3.1938 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8749 2.5480 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0783 3.3254 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2201 2.7215 -0.7541 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3440 3.4464 -1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5492 2.8460 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6461 1.6553 -1.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7628 3.6427 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6659 4.8329 -1.7869 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9679 3.0423 -1.6263 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0856 3.7628 -2.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9600 4.7525 -2.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0697 5.4771 -3.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3075 5.2309 -2.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4787 4.2310 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3575 3.4824 -1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5293 2.4876 -0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7700 2.2482 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8744 2.9802 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7444 3.9556 -1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2758 -2.2442 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8437 -3.8025 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3401 -3.7277 0.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2993 -1.9429 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 -0.6159 0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5539 -1.0310 -3.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7889 -1.0848 -5.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 -2.5687 -4.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 -2.6131 -6.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1036 -0.6162 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 0.4286 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7080 2.4366 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9151 4.8283 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9415 6.1877 -0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2729 5.1739 -0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 4.3985 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2549 4.3805 -1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0574 2.1086 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9892 4.9677 -3.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9475 6.2473 -4.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1570 5.8037 -3.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6822 1.9123 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9000 1.4795 0.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8479 2.7704 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6093 4.5148 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 41 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 40 1 0 0 0 0 39 64 1 0 0 0 0 40 41 2 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 M END > ZINC02544224 $$$$ ZINC02544493 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 2.4085 -22.6860 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 -21.2367 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7612 -20.5810 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 -19.2516 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 -18.5776 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -19.2347 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8515 -20.5630 -1.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8259 -17.1283 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -16.3012 0.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7922 -14.9585 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -14.0975 0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -12.7346 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3884 -12.2173 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2949 -13.0866 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5001 -14.4482 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -10.7576 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 -10.0026 0.1242 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0787 -10.2608 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 -8.8747 0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4888 -8.3962 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 -6.9378 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -6.0689 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8130 -4.7052 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -4.1921 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1967 -5.0525 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 -6.4210 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 -4.5461 -0.0857 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5331 -5.4860 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2962 -2.8469 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5117 -2.2614 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6175 -2.9442 2.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6180 -0.8061 1.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -0.2205 2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 1.2443 2.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 2.0331 1.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9201 3.4046 1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 4.0015 2.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2627 3.2280 3.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 1.8550 3.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 -23.3170 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 -22.8880 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 -22.9013 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 -21.1074 2.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -18.7393 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3520 -18.7094 -2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0349 -21.0752 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1985 -16.9265 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2666 -16.9128 -0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8847 -14.4980 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 -12.0662 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7095 -12.6909 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 -15.1206 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -10.8629 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3347 -9.0666 -0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -6.4655 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0331 -4.0347 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 -7.0890 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4349 -6.1052 -1.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 -6.1188 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4822 -4.9511 -0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -0.1999 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9276 -0.8268 3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6367 1.5691 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 4.0149 0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 5.0764 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 3.7012 4.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 1.2528 4.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC02544493 $$$$ ZINC02544670 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 6.3476 -0.8344 -7.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2984 -0.1937 -6.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 -0.7953 -6.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2603 1.3155 -6.8494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6557 -0.4566 -5.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 -0.0033 -4.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1903 -0.2427 -3.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 -0.9396 -2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1062 -1.3988 -3.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 -1.1510 -4.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6443 -1.1842 -1.1761 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0092 -0.6986 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6411 -1.1633 0.9768 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6181 -1.9104 0.6043 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6708 -1.9571 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8416 -2.8466 -1.6776 S 0 0 0 0 0 0 0 0 0 0 0 0 9.8379 -3.5923 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9352 -4.4244 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0340 -4.5053 -2.1815 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8069 -5.0786 -0.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7642 -5.9242 -0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3307 -5.6186 -1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2858 -6.4547 -2.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6869 -7.5947 -1.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1342 -7.9423 -0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1646 -7.0964 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6102 -7.4473 1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0164 -8.5887 1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9731 -9.4192 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5290 -9.1129 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8069 0.2097 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6148 -0.5782 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4325 0.0918 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2360 -0.6104 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 0.0730 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 1.4556 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 2.1577 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4200 1.4790 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 -1.9095 -7.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0892 -0.6442 -8.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3263 -0.4058 -7.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 -0.3389 -6.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6662 -0.6052 -7.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -1.8704 -6.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2391 1.7441 -6.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0019 1.5056 -7.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 1.7719 -6.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5431 0.5388 -5.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1311 0.1115 -2.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4228 -1.9450 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 -1.5041 -4.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2775 -2.8057 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2047 -4.2260 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7691 -4.9620 0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0298 -4.7201 -2.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7161 -6.1950 -3.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4296 -8.2310 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8679 -6.8130 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5913 -8.8542 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2782 -10.3191 1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2699 -9.7656 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8164 0.8418 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 0.8357 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -1.6904 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 -0.4732 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 1.9880 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 3.2377 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 2.0279 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > ZINC02544670 $$$$ ZINC02553286 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 4.8788 -15.2617 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 -13.7551 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 -13.5076 -0.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9357 -12.2120 -0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2906 -11.9022 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6977 -10.5888 -0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7466 -9.5669 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 -9.8829 -0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9865 -11.1984 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1786 -8.1578 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3634 -7.8850 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2598 -7.1735 -0.5341 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6886 -5.7750 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4770 -4.8804 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 -5.3637 -0.4257 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 -3.5435 -0.3236 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5030 -2.7119 -0.2732 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6497 -1.4244 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4645 -0.5493 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 0.8371 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 1.6512 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2366 1.0957 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0772 -0.2822 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 -1.1038 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 1.9021 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 2.5491 -1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 2.4674 -2.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4138 3.3559 -1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 4.0829 -2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1143 4.7925 -2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7874 5.5953 -3.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9497 6.2230 -2.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 6.1056 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9020 5.3344 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7209 4.6913 -0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 3.6331 0.1039 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0565 4.1300 -3.7360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 -15.6530 -1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 -15.7549 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 -15.4504 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6864 -13.3637 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 -13.2618 -1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0250 -12.6926 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7506 -10.3489 -0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6474 -9.0961 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9347 -11.4431 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3146 -7.3912 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2843 -5.5270 -1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2882 -5.6294 0.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5188 -3.1571 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6401 -0.9942 -0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6093 1.2699 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 2.7229 0.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 -0.7101 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -2.1748 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 5.7087 -4.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4404 6.8282 -3.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 6.6143 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 5.2354 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 36 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 37 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 M END > ZINC02553286 $$$$ ZINC02575409 -OEChem-08230709463D 58 61 0 0 0 0 0 0 0999 V2000 -4.3024 8.1945 4.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 7.0210 4.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6037 7.2770 3.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4573 6.1035 2.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8860 6.3487 1.1747 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0391 6.9958 0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1139 7.0428 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9080 6.3752 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1929 5.9645 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 5.3066 0.0533 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9989 3.9989 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 3.2813 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 1.8811 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 1.2154 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3030 1.9314 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 3.3293 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 3.9974 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2106 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5388 6.1812 -2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2459 6.0272 -3.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1938 7.6506 -1.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4818 7.1158 -1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4853 7.6903 -2.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2135 8.7871 -2.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9370 9.3189 -2.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9263 8.7570 -2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0372 7.5520 1.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4634 6.8032 2.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3928 7.3316 3.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9114 8.5958 3.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4983 9.3408 2.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5652 8.8276 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 8.0122 5.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 8.2955 4.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 9.1120 4.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0323 6.9201 5.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 6.1036 4.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7274 7.3779 2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1908 8.1945 2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3336 6.0026 3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8702 5.1861 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9268 3.4462 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6240 1.3278 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4883 0.1356 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3929 3.8813 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5266 5.0773 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6940 6.2564 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4839 7.2801 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0012 9.2303 -3.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7312 10.1754 -3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9303 9.1730 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0626 5.8148 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7201 6.7557 4.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6418 9.0030 4.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9072 10.3267 2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2432 9.4105 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.9001 0.0013 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 58 1 0 0 0 0 20 21 3 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC02575409 $$$$ ZINC02577889 -OEChem-08230709463D 64 69 0 0 0 0 0 0 0999 V2000 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2214 1.7484 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2455 3.1317 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0641 3.8427 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 3.1750 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 1.7789 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2620 4.1658 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 3.9977 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 5.1009 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 6.3757 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5659 6.5498 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 5.4524 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2274 5.3234 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 5.9689 1.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 5.9420 1.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 6.4754 2.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 6.9504 3.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8063 6.4825 2.2874 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5276 7.0629 3.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0342 6.9438 3.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7762 7.5408 4.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2127 6.7291 5.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8918 7.2641 6.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1479 8.6185 6.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7169 9.4449 5.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0248 8.9073 4.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7228 9.9116 3.5391 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1722 11.1015 3.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8142 10.8937 5.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3719 11.9645 5.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2912 13.2358 5.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6578 13.4443 4.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1013 12.3891 3.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4150 12.6331 2.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4025 12.3857 1.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7162 12.6297 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5562 12.9668 -0.3272 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 1.1929 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1902 3.6549 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1154 1.2499 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 3.0043 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 4.9691 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5911 7.2361 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 7.5457 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1978 5.7924 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0057 5.4161 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 7.0017 1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 6.1034 1.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2605 6.5284 4.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2580 8.1140 3.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3013 7.4783 2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3038 5.8927 3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0199 5.6671 5.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2250 6.6191 7.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6805 9.0352 7.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8663 11.8016 6.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7229 14.0700 5.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5990 14.4425 3.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0627 13.6638 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 11.9551 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7548 11.3550 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2502 13.0637 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3936 12.4724 -1.4511 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 41 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC02577889 $$$$ ZINC02583081 -OEChem-08230709463D 67 72 0 1 0 0 0 0 0999 V2000 -4.4455 1.5772 5.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6979 1.3873 4.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8387 1.2804 3.4791 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7271 1.3631 2.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4740 1.5473 3.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3338 1.6598 4.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8805 1.2461 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 2.5436 0.6069 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 2.6155 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 1.4539 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 1.5087 -2.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5730 2.7323 -3.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6217 3.9070 -2.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4592 3.8395 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8531 5.0029 -3.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9330 4.4569 -4.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7623 3.1021 -4.8171 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 2.4920 -5.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9832 6.4655 -3.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5917 7.0967 -3.2580 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0564 6.9124 -4.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 8.5820 -3.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 9.0937 -2.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 6.5049 -2.1426 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 6.4979 -2.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 6.9824 -3.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8183 5.9540 -1.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 5.9817 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 5.3234 0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0641 3.8428 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 3.1318 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2212 1.7483 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 1.7791 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1575 3.1749 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2622 4.1657 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 5.4525 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5657 6.5497 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9383 6.3757 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4757 5.1012 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 3.9977 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 1.6614 6.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5664 1.3227 5.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8172 1.1321 3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 1.6074 2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 1.8086 5.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7339 0.6077 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 0.8103 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 0.5012 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3238 0.6016 -3.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4960 4.7396 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1042 5.0063 -5.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4850 6.5723 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5669 6.9669 -4.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3268 6.1181 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 7.0152 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0466 5.4379 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 5.7833 0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 3.6550 0.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 1.1928 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1156 1.2500 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1480 7.5457 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 7.2362 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5476 4.9695 -0.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 3.0044 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3736 9.3364 -3.9419 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 22 23 2 0 0 0 0 22 67 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 37 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC02583081 $$$$ ZINC02583245 -OEChem-08230709463D 63 67 0 1 0 0 0 0 0999 V2000 -6.4014 7.1260 3.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 7.4771 3.9419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 6.6825 3.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1649 5.5370 3.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3589 5.1888 2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4784 5.9806 2.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 4.6709 2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1490 3.3577 3.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0932 2.4603 3.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2762 1.2537 3.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 0.9488 4.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 1.8487 5.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3951 3.0531 4.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 4.3668 1.0458 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1186 3.4538 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 3.1289 -0.4713 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6782 4.0553 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5262 2.3705 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5597 1.2598 -0.9973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 2.3099 -1.0536 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0412 2.3127 -2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 2.9946 -3.1051 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0209 1.5600 -2.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1790 1.6122 -4.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3325 0.6990 -4.7840 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9609 -0.7457 -4.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 -1.4463 -3.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 -2.7941 -3.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3557 -3.4413 -4.7197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6931 -2.7484 -5.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9994 -1.3884 -5.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 -0.4157 -6.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 0.8347 -6.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9592 1.9094 -7.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1297 1.7487 -8.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9294 0.5104 -8.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5599 -0.5703 -8.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2751 7.7466 3.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 8.3721 4.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1539 6.9569 4.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4180 4.2962 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4122 5.7065 2.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 5.1771 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6853 2.7002 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0110 0.5507 3.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6676 0.0077 5.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 1.6107 6.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 3.7561 5.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 2.5274 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 4.0632 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4027 1.7656 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3965 2.6358 -4.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2585 1.2783 -4.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2324 0.9493 -4.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 -0.9428 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -3.3414 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 -4.4933 -4.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7199 -3.2577 -6.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1160 2.8771 -6.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4189 2.5915 -9.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0632 0.3892 -10.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 -1.5356 -8.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 2.9310 -0.0467 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 43 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 18 19 2 0 0 0 0 18 63 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 33 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC02583245 $$$$ ZINC02591521 -OEChem-08230709463D 60 66 0 1 0 0 0 0 0999 V2000 -4.4977 5.9085 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5283 4.5927 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3570 3.8675 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 4.4661 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1217 5.7876 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2968 6.5054 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8112 6.4194 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3139 5.8871 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 4.3853 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 3.7119 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 2.3553 0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1837 1.6182 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4709 2.1195 0.1027 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 1.2577 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6452 1.6509 0.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1843 -0.1740 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 -1.2389 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5135 -2.5504 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -3.7128 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3497 -4.7723 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0877 -4.2234 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2070 -2.8847 0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1787 -4.9741 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3689 -6.0596 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 -6.7591 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -6.3936 0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 -5.3253 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 -4.6058 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 -3.4665 2.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -2.8405 2.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -0.1464 0.2286 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5781 3.6028 0.0132 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1299 3.9519 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3949 3.9351 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4280 4.8495 -1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1775 5.1541 -2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8946 4.5444 -3.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8618 3.6305 -3.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 3.3209 -2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 2.1667 -2.5241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4162 6.4726 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 4.1318 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3801 2.8407 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 7.5331 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 6.1856 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8815 7.5004 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 6.2808 0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2721 6.2173 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 -1.0791 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -3.7866 0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5906 -5.8224 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -6.3514 -1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 -7.5982 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4946 -6.9499 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 -5.0480 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6497 5.3257 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9848 5.8683 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4811 4.7823 -4.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 3.1541 -4.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0071 -3.1188 3.1983 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 32 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 56 1 0 0 0 0 36 37 1 0 0 0 0 36 57 1 0 0 0 0 37 38 2 0 0 0 0 37 58 1 0 0 0 0 38 39 1 0 0 0 0 38 59 1 0 0 0 0 39 40 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC02591521 $$$$ ZINC02607161 -OEChem-08230709463D 64 68 0 1 0 0 0 0 0999 V2000 2.3163 3.6347 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 3.0242 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 1.7852 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 1.2216 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1478 1.8972 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 3.1387 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1094 3.7021 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1995 5.0516 1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 3.8231 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6142 3.1399 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 1.9271 -0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 3.8830 -0.1459 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9170 4.5152 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0780 2.8784 -0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8143 2.0813 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3244 2.3117 1.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9336 2.8710 2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3332 2.1007 3.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9760 1.0374 2.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9906 1.1286 1.4221 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6863 -0.2708 3.6762 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.3337 0.1859 5.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8952 -0.8640 6.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1183 -1.9455 6.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6334 -2.9088 7.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9256 -2.7909 8.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7031 -1.7099 7.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1864 -0.7427 6.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1601 0.6191 6.3420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2266 4.0684 2.3187 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1095 4.7426 1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1612 6.0593 1.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3192 3.5817 -0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8482 4.6296 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9808 5.2814 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6000 4.8741 -1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0641 3.8122 -2.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9277 3.1729 -1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8170 5.5632 -2.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3537 5.2063 -3.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 4.2359 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0149 4.2674 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9715 2.8426 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 1.2567 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1253 0.2541 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0211 1.4584 -1.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 5.8316 0.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 5.1937 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5255 5.1058 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 4.7892 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2555 0.2568 5.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7938 1.1488 5.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1087 -2.0380 6.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0261 -3.7537 7.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3275 -3.5439 8.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7126 -1.6181 8.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8450 4.4117 3.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 6.5494 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 6.6466 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3708 4.9407 0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3902 6.1021 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5379 3.4924 -3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5123 2.3511 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3315 6.5873 -1.3831 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC02607161 $$$$ ZINC02607171 -OEChem-08230709463D 60 64 0 1 0 0 0 0 0999 V2000 -1.7461 -2.3536 -4.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 -2.8141 -3.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -1.9829 -2.9125 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5448 -1.0445 -3.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 -2.7676 -2.8256 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3284 -2.3271 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -4.1588 -2.4806 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 -4.7651 -2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3079 -6.0030 -2.2410 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 -6.2236 -1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2567 -5.1180 -1.9351 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1634 -7.7494 -1.1668 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 -8.8605 -1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1190 -10.2192 -0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6209 -11.1760 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9763 -12.4221 -1.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8294 -12.7126 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3274 -11.7571 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9669 -10.5111 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 -9.3126 1.6987 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 -4.1014 -3.1595 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3974 -2.7163 -4.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7756 -3.2190 -5.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4182 -3.1804 -6.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6943 -2.6220 -6.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3137 -2.1113 -5.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6620 -2.1615 -4.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3859 -2.5712 -7.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4959 -2.0845 -7.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8671 -1.6956 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 -2.0774 -0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 -1.0156 -1.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 -0.7753 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9697 -1.3620 -5.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0234 -2.9685 -5.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4032 -8.9510 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -8.4550 -0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7356 -10.9498 -2.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3687 -13.1692 -1.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 -13.6864 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -11.9840 2.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 -4.4946 -3.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 -3.6467 -5.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9335 -3.5771 -7.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3008 -1.6783 -5.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1400 -1.7672 -3.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 -1.7285 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0550 -0.1993 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3385 -0.4987 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7588 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7856 -3.0648 -9.0060 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 37 38 2 0 0 0 0 37 57 1 0 0 0 0 38 39 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC02607171 $$$$ ZINC02607172 -OEChem-08230709463D 60 64 0 1 0 0 0 0 0999 V2000 0.4023 4.5384 1.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 4.2217 1.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4215 2.9919 1.2737 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0636 2.4323 2.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3338 2.1117 0.0198 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1513 1.3907 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4317 2.9582 -1.1691 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 4.2902 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 4.7127 -2.4212 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 3.6825 -3.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 2.5902 -2.4728 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0624 3.7777 -4.9285 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 5.5300 -5.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 5.7521 -6.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 6.0699 -7.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 6.2740 -8.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5644 6.1605 -9.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 5.8423 -9.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 5.6434 -7.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5543 5.2519 -7.1640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 5.0099 -0.0612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3795 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 2.0938 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 1.4300 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 0.0340 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 -0.6806 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6948 -0.6838 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -1.8983 -0.0429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 3.4099 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 3.0436 0.7353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 4.1891 2.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5648 4.5525 2.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7264 5.4228 3.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 4.8477 5.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1296 5.6456 6.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0236 7.0194 6.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 7.5948 4.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 6.7965 3.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0015 5.4209 1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5897 3.9149 2.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5054 6.1367 -4.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 5.8155 -5.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1607 6.1591 -6.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5913 6.5227 -8.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 6.3208 -10.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 5.7540 -9.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7758 5.9782 -0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 3.1736 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3016 1.9888 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -1.7605 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9265 -0.5555 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 5.0988 1.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1644 3.6497 2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0726 3.7747 5.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3282 5.1961 7.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 7.6430 7.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6861 8.6680 4.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4222 7.2461 2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8503 0.0087 -0.0439 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 37 38 2 0 0 0 0 37 57 1 0 0 0 0 38 39 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC02607172 $$$$ ZINC02612381 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -0.4142 6.0850 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2219 5.3997 -2.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 4.0541 -2.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 3.3027 -3.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 3.8565 -4.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 3.1388 -5.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7117 1.7987 -5.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 1.0492 -6.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0179 -0.2460 -6.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 -0.8410 -5.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 -0.1419 -4.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 1.1904 -4.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 1.9772 -3.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0916 1.3887 -2.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 2.0364 -2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3190 1.4647 -1.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 0.3913 -1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4985 2.1098 -1.7030 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 1.4743 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 2.3349 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 3.3888 -1.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8328 1.9335 -0.2082 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0197 2.6741 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2465 2.0240 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4158 2.7541 -0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3654 4.1379 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1400 4.7884 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9699 4.0590 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5172 4.8566 -0.4998 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9366 5.5033 0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2190 5.3844 1.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6500 6.0394 2.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7901 6.8207 2.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5041 6.9451 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0802 6.2883 0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 5.5444 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 6.0876 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 7.1114 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0882 5.9403 -3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 5.3971 -1.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6977 4.8828 -3.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 3.6028 -5.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 1.4976 -6.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5315 -0.8199 -7.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -1.8697 -5.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5412 -0.6145 -4.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 0.4361 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 2.9891 -3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1419 1.3382 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7479 0.5031 -1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7945 1.1318 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2860 0.9473 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3700 2.2483 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1013 5.8655 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0161 4.5654 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3261 4.7775 1.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0937 5.9445 3.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1232 7.3350 3.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3943 7.5559 1.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6380 6.3861 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC02612381 $$$$ ZINC02612446 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 -1.1496 3.4786 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 2.0507 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.3873 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1688 2.0947 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 1.4085 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3998 0.0087 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 -0.6888 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0023 -0.0070 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1655 -0.7004 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -2.1264 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -2.7283 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3828 -4.2322 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 -4.9212 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 -6.3003 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -6.9912 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 -6.3025 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3331 -4.9230 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 2.1553 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8308 1.4910 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 2.2116 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0402 3.4280 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2268 1.5481 -0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 2.3378 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6216 1.4312 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4741 0.2273 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8620 1.9582 -0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9761 1.1217 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9610 -0.1230 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0662 -0.9644 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1906 -0.5833 0.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2469 0.6779 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1298 1.5454 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1859 2.8034 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3137 3.1772 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4146 2.3266 2.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3941 1.0982 1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 3.8229 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 3.8810 -0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6230 3.8211 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 3.1746 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3392 -0.5241 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 -1.7687 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5410 -2.4550 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5334 -2.4566 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 -2.3997 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0200 -2.3981 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -4.3818 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 -6.8384 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1349 -8.0689 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2056 -6.8422 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3640 -4.3850 2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6442 3.2353 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 0.4111 -0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4335 2.9676 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4397 2.9660 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9807 2.9187 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0813 -0.4492 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0317 -1.9355 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0386 -1.2499 0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3402 3.4729 1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3558 4.1473 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2973 2.6469 2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2550 0.4497 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC02612446 $$$$ ZINC02612607 -OEChem-08230709463D 71 75 0 0 0 0 0 0 0999 V2000 -13.8587 -5.9743 13.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1045 -5.6154 11.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2972 -4.3670 11.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5430 -4.0081 9.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7478 -2.7786 9.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4600 -2.9069 9.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7286 -1.7821 8.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2879 -0.5211 8.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5794 -0.3953 9.4152 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3077 -1.5244 9.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5496 0.6206 8.5895 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7060 0.5964 7.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5142 -0.4401 6.9387 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0011 1.8572 7.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1550 1.5725 5.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4505 2.6008 5.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5404 3.7049 5.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5674 2.3853 4.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4655 1.1164 3.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6406 0.9058 2.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9134 1.9598 2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0122 3.2447 2.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8368 3.4537 3.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 4.1114 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9251 5.2958 2.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 3.3702 0.9028 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 2.0919 0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 1.1965 0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 3.8861 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 5.1235 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5290 5.3766 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0527 6.5091 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2178 7.3940 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 7.1437 -1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3369 6.0084 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 4.2277 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2957 4.6203 1.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 4.9289 2.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 4.8550 1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 4.4674 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 4.1537 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1696 -5.1441 13.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4338 -6.8636 13.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7976 -6.1708 13.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1656 -5.4188 11.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7936 -6.4455 11.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2360 -4.5636 11.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6081 -3.5369 12.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6041 -3.8116 9.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2321 -4.8383 9.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0258 -3.8879 8.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7230 -1.8830 8.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0155 0.5841 9.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3139 -1.4275 10.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6450 1.4294 9.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3881 2.2286 7.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7394 2.6115 6.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0320 0.2945 4.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5649 -0.0782 2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9155 4.4365 4.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 3.1280 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1807 4.6875 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1135 6.7049 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6263 8.2812 -2.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2075 7.8352 -2.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 5.8130 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 4.6824 2.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 5.2321 3.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0180 5.1004 2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0081 4.4100 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1174 3.8513 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 52 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 55 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 21 27 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 60 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > ZINC02612607 $$$$ ZINC02615043 -OEChem-08230709463D 63 67 0 1 0 0 0 0 0999 V2000 8.6942 -3.4153 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2044 -2.3408 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7061 -1.8790 -1.7443 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4299 -2.5972 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5172 -1.7798 -2.7094 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8005 -1.1851 -3.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3943 -1.1400 -2.0241 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 -1.0543 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1305 -0.4301 -0.4275 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 -0.0967 -1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2751 -0.5174 -2.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 0.7603 -1.7315 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 1.0474 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 1.7831 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 1.7504 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2384 3.1329 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0518 3.8410 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1562 3.1662 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 4.0551 -0.0025 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 -1.5678 0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1138 -3.1616 -3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7202 -4.1002 -2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3442 -5.3652 -2.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3725 -5.7011 -3.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7762 -4.7508 -4.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1441 -3.4878 -4.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9775 -7.0558 -4.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0035 -7.3452 -5.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3579 -0.5273 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9197 0.4198 -2.2152 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4254 -0.3755 -0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0018 0.9545 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0768 1.1139 -1.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6842 2.5154 -1.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3127 2.7119 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2376 2.5525 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6303 1.1511 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4718 -3.9890 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3173 -3.7209 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2465 1.6444 0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 0.0909 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 1.1975 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 3.6594 0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0672 4.9209 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1514 -1.4057 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7030 -3.8404 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -6.0955 -1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8007 -5.0042 -5.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4569 -2.7520 -5.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2209 1.6994 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8578 0.3691 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6291 0.9739 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9032 3.2602 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4501 2.6289 -2.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7454 3.7104 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0936 1.9671 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4567 3.2974 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6854 2.6926 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8644 1.0375 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4112 0.4063 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5886 -7.9703 -3.5019 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 21 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 7 11 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 63 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 37 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC02615043 $$$$ ZINC02636441 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 4.4744 -2.3933 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 -1.7317 2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7608 -1.5920 2.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4926 -2.5951 2.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7422 -0.3674 1.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 -0.1085 1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2279 1.2413 1.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 1.8084 1.7756 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3768 0.7749 1.9697 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7341 3.1811 1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 4.0334 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 5.3866 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2924 5.8909 1.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9879 5.0438 2.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 3.6906 2.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 1.9187 1.3672 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 1.2264 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 0.0142 1.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4074 1.9583 0.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 0.9974 0.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7168 1.4920 0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8866 2.6935 0.4909 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8576 0.5765 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6664 -0.8066 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 -1.6571 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0072 -1.1500 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2121 0.2117 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1440 1.0870 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4021 2.8271 0.0471 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1509 2.9913 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7288 3.2856 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0990 3.4089 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9077 3.2515 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3527 2.9646 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9674 2.8312 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3841 2.5336 2.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9213 2.2975 3.3223 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0961 -1.7782 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -3.3801 0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -2.4928 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6829 -1.1207 3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2114 -2.5788 2.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 -0.9769 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4983 -2.6947 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 -3.5819 3.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4147 -2.1238 3.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6100 -0.8483 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 3.6393 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 6.0508 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5103 6.9487 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 5.4406 3.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2547 3.0294 3.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 2.8881 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 2.6108 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3181 2.5565 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6799 -1.2075 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5896 -2.7251 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8404 -1.8258 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2035 0.5983 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1054 3.4142 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5437 3.6337 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9786 3.3546 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9876 2.8433 1.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC02636441 $$$$ ZINC02639813 -OEChem-08230709463D 65 70 0 1 0 0 0 0 0999 V2000 7.0913 -0.6504 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 0.6339 0.9030 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7593 1.3976 1.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6938 0.3569 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6201 0.5365 -1.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8425 -0.0903 0.5695 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9199 -0.4379 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1501 0.2715 -1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2200 -0.0639 -2.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0527 -1.1321 -1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8150 -1.8467 -0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7512 -1.5009 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5139 -2.1962 1.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4049 -3.2716 1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0669 -1.2270 -2.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1553 -2.0630 -3.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9304 -1.8861 -4.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6259 -0.8797 -5.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5493 -0.0452 -4.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7565 -0.2078 -3.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6665 0.4524 -3.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 1.1021 0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5264 1.9464 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 2.2830 1.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3545 2.4744 -0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5263 3.4090 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 3.9223 -0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 3.2112 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1886 1.8251 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0070 1.1280 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2117 1.8047 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2295 3.1900 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 3.8903 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 5.6560 0.0279 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4825 6.0263 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 5.1101 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7263 5.3888 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 6.5651 -2.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8211 7.4679 -2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 7.1993 -1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 -0.4501 2.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8329 -1.4142 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9207 -1.0019 2.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9231 -0.1714 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4994 1.0899 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4601 -2.6685 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4200 -2.8863 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1038 -3.7405 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3707 -4.0084 0.7465 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3924 -2.8472 -2.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7766 -2.5329 -4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2376 -0.7475 -6.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3222 0.7361 -5.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7336 1.6416 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7179 3.0234 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 4.2418 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1629 2.8600 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 1.2891 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 0.0481 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 1.2531 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1704 3.7202 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5465 4.6881 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 6.7787 -2.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9374 8.3835 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 7.9038 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 45 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 36 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 40 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > ZINC02639813 $$$$ ZINC02640268 -OEChem-08230709463D 63 68 0 1 0 0 0 0 0999 V2000 -4.4539 -4.4246 -1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1178 -3.8755 0.2332 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7872 -4.6912 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 -2.8513 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2880 -1.6687 0.1255 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7362 -3.2494 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -2.2999 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -1.0681 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1010 -0.1216 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3348 -0.4282 -0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -1.6676 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -2.6016 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -3.8144 1.1572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 -4.0546 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1768 0.7685 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4824 1.0961 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 2.3347 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2009 3.2491 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9053 2.9343 -1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 1.6912 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1661 1.1317 -1.1329 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 -3.1018 0.9485 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6302 -4.5145 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8474 -4.3741 1.6193 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6347 -5.4410 1.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1373 -6.6924 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9068 -6.7627 0.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 -5.7039 0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9734 -7.9102 1.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8475 -8.0607 2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6272 -9.1950 2.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5352 -10.1864 1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6661 -10.0452 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8852 -8.9130 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0010 -5.3167 2.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0341 -6.1135 1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3035 -5.9969 2.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5548 -5.0839 3.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5352 -4.2870 3.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2604 -4.3985 3.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2489 -5.1654 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7845 -3.6090 -1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 -4.8905 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5262 -4.1935 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8698 -0.8427 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 -1.8985 1.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0239 -5.0558 2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 -3.9722 0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1895 -3.3189 2.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0966 0.3834 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0026 2.5928 0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 4.2173 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3003 3.6551 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9169 -7.2894 3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3075 -9.3109 3.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1447 -11.0742 1.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5988 -10.8224 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2072 -8.8037 -0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8400 -6.8235 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1034 -6.6163 1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5509 -4.9930 3.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7372 -3.5764 4.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4652 -3.7761 3.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 45 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 35 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 38 39 2 0 0 0 0 38 61 1 0 0 0 0 39 40 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 M END > ZINC02640268 $$$$ ZINC02657154 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 0.7321 0.2855 12.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4653 -0.2186 11.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0166 0.1228 9.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 -0.3335 8.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2305 0.0115 7.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 0.8194 7.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 1.2804 8.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 0.9274 9.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3865 1.1929 6.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 1.9848 5.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 2.1011 4.1832 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1740 1.0833 3.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2442 0.7624 5.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 0.7290 2.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 1.1668 1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 1.8701 1.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3426 0.7825 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 1.5200 -1.2150 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 0.9254 -2.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 0.1664 -2.6205 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 -0.0829 -3.8249 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 0.5083 -4.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0995 1.1724 -3.9346 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 1.9767 -4.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7971 3.4477 -4.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9436 4.2750 -5.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 4.5036 -6.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 5.2581 -6.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0468 5.7931 -5.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9177 5.5693 -4.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 4.8100 -4.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 0.4684 -6.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6912 -0.5323 -6.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 -0.5688 -8.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1251 0.3943 -8.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 1.3943 -8.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 1.4348 -6.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 0.3581 -10.2691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -0.6975 -10.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7380 1.3753 12.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -0.0734 12.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -0.0607 13.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5566 -0.9598 8.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -0.3435 6.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 1.9099 8.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 1.2812 10.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1252 2.4231 6.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1428 0.1665 2.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3334 -0.3027 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3676 1.1457 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 1.6363 -5.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 1.8675 -3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5290 3.7881 -3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0610 3.5568 -5.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 4.0894 -7.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2252 5.4328 -7.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 6.3857 -6.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6385 5.9872 -3.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7654 4.6351 -3.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 -1.2792 -6.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 -1.3450 -8.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 2.1413 -8.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 2.2131 -6.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0154 -0.6296 -10.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5644 -1.6585 -10.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 -0.6098 -11.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC02657154 $$$$ ZINC02662810 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 0.1923 -0.4244 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1411 1.1047 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 1.6628 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 1.5968 1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 1.2874 2.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 1.7417 3.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 2.5006 3.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 2.8048 2.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7538 2.3520 1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 2.9589 4.7631 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 2.0706 5.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 0.8738 5.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 2.6033 6.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 1.7698 7.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 2.3182 8.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3042 3.6940 8.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 4.5340 8.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0033 4.0040 6.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 4.7991 6.0551 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7329 4.3001 5.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9267 5.4087 3.9162 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3165 6.9868 4.7122 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3958 7.0740 4.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 7.0482 6.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 8.1197 3.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 7.9164 3.0198 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 9.3588 4.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9488 10.3852 3.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 11.6881 3.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 12.6982 2.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2089 12.4136 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3315 11.1128 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 10.1008 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8456 13.4096 0.5495 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 14.0084 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2244 13.5269 1.7166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4499 14.1343 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 15.2279 1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9458 15.7133 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 15.1061 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8225 -0.8220 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7327 -0.7803 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7031 -0.7601 1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 1.4404 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 1.3069 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 2.7522 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 1.3271 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7489 0.6937 2.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4622 1.5035 4.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 3.3952 2.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 2.5882 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6243 0.6989 7.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 1.6743 9.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 4.1059 9.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7005 5.6017 8.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 6.9610 5.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 7.9985 6.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9994 6.2288 6.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9466 9.5400 4.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0291 11.9106 4.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 13.7108 3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1380 10.8917 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7956 9.0883 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9423 12.6753 2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1260 13.7574 2.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7661 15.7041 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 16.5676 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 15.4855 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC02662810 $$$$ ZINC02663894 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 8.5895 3.5595 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7186 2.0350 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4173 1.4464 0.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3536 0.0874 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5184 -0.6604 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4535 -2.0462 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2169 -2.6857 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0521 -1.9382 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 -0.5519 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9383 0.2048 0.1258 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 -0.3277 -0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 -1.4242 -0.9238 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 0.4215 -0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3818 -0.1271 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 0.5772 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1599 1.8249 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3089 2.3744 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 1.6805 0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1534 -4.0447 0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -4.6334 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9814 -6.1579 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6331 -2.8033 0.3216 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7905 -2.2773 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7947 -1.1902 -0.6638 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0794 -3.0398 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9786 -4.3612 -0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2699 -4.4528 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1818 -5.6638 -2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7934 -6.7854 -1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4973 -6.6950 -0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5901 -5.4829 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2164 -2.2387 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1615 -1.8119 -1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2020 -1.0725 -2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3023 -0.7692 -1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3598 -1.2008 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3167 -1.9353 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5821 4.0085 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0819 3.8734 -0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0126 3.8826 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2262 1.7210 1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2955 1.7118 -0.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4773 -0.1646 0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0931 -2.4341 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9293 1.1116 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4096 -1.1006 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 0.1539 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 2.3742 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2732 3.3488 0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 2.1107 0.6838 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2757 -4.3106 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 -4.3192 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 -6.6070 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5578 -6.4807 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4895 -6.4721 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6159 -3.7055 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2623 -3.2151 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7883 -3.5775 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6321 -5.7343 -3.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7214 -7.7323 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9751 -7.5714 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1401 -5.4122 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3038 -2.0527 -2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1570 -0.7350 -3.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1170 -0.1947 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2194 -0.9638 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3616 -2.2726 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 25 57 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC02663894 $$$$ ZINC02670920 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 3.5721 2.0745 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 1.1260 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.9002 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2107 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.9313 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 3.3292 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 3.9988 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 3.2832 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 1.8846 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 1.2157 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 4.0031 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1620 5.3734 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5329 5.6284 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1698 4.3962 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2241 3.4333 0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5601 4.1864 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0666 2.8956 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1737 1.7761 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4654 0.8881 0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5183 2.6766 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2772 3.6280 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0106 1.4220 0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3838 1.2149 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3563 2.1060 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.6220 1.7358 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9075 0.4108 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2612 -0.2836 0.0567 S 0 0 0 0 0 0 0 0 0 0 0 0 -16.2444 -0.2847 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6963 -0.5095 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5281 0.3837 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9563 0.1927 -3.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5550 -0.8924 -3.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6961 -1.8359 -3.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2565 -1.6390 -2.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4015 -2.5855 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0003 -3.6702 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4292 -3.8616 -3.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2609 -2.9688 -4.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 2.6981 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4941 1.4933 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 2.7077 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 0.4929 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 0.5024 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 3.8816 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 5.0786 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 1.3318 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 0.1358 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 6.1095 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0075 6.5985 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2335 5.0307 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4058 0.6637 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4127 2.4713 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1538 -1.2445 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9752 0.3346 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8613 1.2532 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6162 0.9166 -3.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8948 -1.0272 -4.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0616 -2.4507 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3400 -4.3939 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0962 -4.7313 -4.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5850 -3.1302 -5.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 3 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 38 39 2 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 M END > ZINC02670920 $$$$ ZINC02670922 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 6.0669 2.2072 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8663 1.2587 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 2.0745 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3715 1.1260 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.9002 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2107 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 1.9313 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 3.3292 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5176 3.9988 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 3.2832 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 1.8846 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 1.2157 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 4.0031 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1620 5.3734 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5329 5.6284 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1698 4.3962 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2241 3.4333 0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5601 4.1864 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0666 2.8956 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1737 1.7761 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4654 0.8881 0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5183 2.6766 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2772 3.6280 0.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0106 1.4220 0.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3838 1.2149 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3563 2.1060 0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.6220 1.7358 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9075 0.4108 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2612 -0.2836 0.0567 S 0 0 0 0 0 0 0 0 0 0 0 0 -16.2444 -0.2847 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6963 -0.5095 -1.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5281 0.3837 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9563 0.1927 -3.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5550 -0.8924 -3.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6961 -1.8359 -3.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2565 -1.6390 -2.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4015 -2.5855 -1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0003 -3.6702 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4292 -3.8616 -3.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2609 -2.9688 -4.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9890 1.6260 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0250 2.8404 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0420 2.8308 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 0.6255 0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 0.6351 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 2.7077 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 2.6981 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4134 0.4929 0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 0.5024 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 3.8816 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 5.0786 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 1.3318 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 0.1358 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3717 6.1095 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0075 6.5985 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2335 5.0307 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4058 0.6637 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4127 2.4713 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1538 -1.2445 0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9752 0.3346 0.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8613 1.2532 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6162 0.9166 -3.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8948 -1.0272 -4.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0616 -2.4507 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3400 -4.3939 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0962 -4.7313 -4.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5850 -3.1302 -5.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 16 17 2 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 3 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 41 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 41 2 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > ZINC02670922 $$$$ ZINC02671505 -OEChem-08230709463D 70 74 0 0 0 0 0 0 0999 V2000 8.0460 -10.7192 -3.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9074 -9.2019 -3.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8912 -8.8815 -2.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7526 -7.3642 -2.5247 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7364 -7.0438 -1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5978 -5.5265 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6486 -5.2272 -0.2617 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 -3.9143 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 -3.5546 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2474 -2.2232 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -1.2372 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8238 -1.6020 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0713 -2.9353 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 0.1946 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6236 1.2910 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 2.4443 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6573 2.1021 1.2965 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 0.7230 1.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 2.9923 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 2.5228 1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 3.4039 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3649 4.7507 2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9148 5.2214 2.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 4.3462 1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0418 1.1854 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 2.0564 -0.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8757 3.0084 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5545 3.1902 -1.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8629 3.6763 -2.1423 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6986 4.3636 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1214 3.2043 -1.7683 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0208 2.2563 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9473 1.6658 -0.2973 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3292 3.6620 -2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5333 3.1312 -1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7241 3.5815 -2.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7190 4.5677 -3.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5221 5.1023 -3.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3276 4.6525 -3.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3871 -11.1414 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0796 -11.1497 -4.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7700 -10.9475 -4.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5663 -8.7797 -4.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8738 -8.7714 -3.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2323 -9.3037 -1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9248 -9.3120 -2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -6.9420 -3.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 -6.9337 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0775 -7.4660 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 -7.4742 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2567 -5.1043 -2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5641 -5.0960 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9806 -4.3185 1.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 -1.9440 1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 -0.8411 -1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 -3.2184 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3479 3.4406 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 1.4705 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6466 3.0400 2.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 5.4371 2.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 6.2745 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 4.7144 1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6533 0.4185 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 2.5317 -0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1571 3.9957 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5382 2.3644 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6605 3.1660 -2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6518 4.9215 -3.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5215 5.8722 -4.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3931 5.0702 -3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 7 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 54 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > ZINC02671505 $$$$ ZINC02672436 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 -0.8503 2.1189 2.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3117 1.4866 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3277 -0.0364 0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 -0.6269 -0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 -1.9831 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4893 -2.7287 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5600 -4.1048 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -4.7485 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 -3.9968 -1.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2460 -2.6203 -1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7615 -4.6878 -2.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 -6.2274 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9185 -7.1637 -0.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4648 -8.4363 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7984 -8.3051 -0.5433 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1419 -6.9506 -0.5326 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7075 -9.3661 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2488 -10.6769 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1482 -11.7211 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5034 -11.4622 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9628 -10.1579 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0690 -9.1095 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -6.8322 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 -7.7875 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9111 -9.0658 0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 -10.0799 0.9476 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -7.4926 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -6.4064 -0.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -8.4253 0.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 -8.1313 0.4451 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3491 -7.4946 -0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5401 -7.4108 1.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9054 -9.4190 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5091 -10.5335 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2160 -11.7159 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3246 -11.7811 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7239 -10.6651 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0145 -9.4840 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5358 1.8369 2.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 1.7662 2.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8389 3.2039 2.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 1.7686 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3147 1.8393 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -0.3891 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0133 -0.3184 1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1689 -2.2297 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 -4.6840 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 -2.0374 -2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8442 -4.8129 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 -4.0850 -3.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -5.6652 -2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 -9.3665 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 -10.8796 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7925 -12.7409 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2044 -12.2804 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0218 -9.9590 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4284 -8.0910 -0.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7904 -5.8323 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3878 -9.2912 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 -7.1921 1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9806 -6.4795 1.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 -8.0476 2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6452 -10.4815 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 -12.5879 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8784 -12.7041 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5900 -10.7161 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3265 -8.6120 -1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 3 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC02672436 $$$$ ZINC02675414 -OEChem-08230709463D 56 59 0 0 0 0 0 0 0999 V2000 5.0067 3.4868 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 2.9899 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.6406 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 0.8167 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 -0.5691 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -1.1158 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 -0.2882 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 1.0885 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 1.9001 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 2.3872 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 2.1716 -2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 3.1881 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 3.4330 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 4.1858 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 4.6899 -1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 4.4474 -2.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 3.6997 -2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 3.3685 -4.0492 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -1.4526 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -2.7398 -0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6046 -3.5794 -0.1694 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 -4.9161 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 -5.3922 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6507 -5.8192 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2245 -7.1814 -0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1955 -8.1305 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5128 -7.7684 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5197 -8.7290 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2227 -10.0563 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8803 -10.4698 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 -9.4960 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5101 -9.9090 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2157 -11.2365 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 -12.1949 -0.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5380 -11.8313 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 4.5755 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 3.0911 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 3.1729 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 1.2434 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 -2.1867 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -0.7122 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 3.0368 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 4.3789 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 5.2750 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 4.8435 -3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 -1.0287 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4962 -3.1986 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 -5.5854 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2360 -5.6671 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7763 -6.7223 -0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5531 -8.4166 -0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0161 -10.7887 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -9.1774 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 -11.5516 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9665 -13.2418 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3112 -12.5850 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 53 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 34 35 2 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > ZINC02675414 $$$$ ZINC02675416 -OEChem-08230709463D 56 59 0 0 0 0 0 0 0999 V2000 5.0067 3.4868 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 2.9899 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.6406 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6215 0.8167 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 -0.5691 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1723 -1.1158 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 -0.2882 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2331 1.0885 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 1.9001 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 2.3872 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 2.1716 -2.1911 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 3.1881 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 3.4330 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 4.1858 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8431 4.6899 -1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1173 4.4474 -2.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 3.6997 -2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0333 3.3685 -4.0492 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -1.4526 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 -2.7398 -0.1477 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6046 -3.5794 -0.1694 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 -4.9161 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3294 -5.3922 -0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6507 -5.8192 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2245 -7.1814 -0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1960 -8.1310 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5398 -7.7447 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5343 -8.6719 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2119 -10.0387 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2145 -11.0228 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8668 -12.3370 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5285 -12.7243 -0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5306 -11.7995 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8508 -10.4324 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8476 -9.4499 -0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5130 3.0911 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 3.1729 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 4.5755 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6131 1.2434 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 -2.1867 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0771 -0.7122 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9294 3.0368 0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9857 4.3789 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7495 5.2750 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 4.8435 -3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 -1.0287 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4962 -3.1986 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2628 -5.5854 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2360 -5.6671 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7911 -6.6955 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5676 -8.3594 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2558 -10.7377 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6396 -13.0911 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2798 -13.7740 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4979 -12.1142 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8065 -9.7357 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 35 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 35 56 1 0 0 0 0 M END > ZINC02675416 $$$$ ZINC02676291 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 0.2519 -2.6988 5.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 -2.0483 3.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 -1.6883 4.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -1.0915 3.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -0.8492 1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -1.2124 1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 -1.8110 2.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2781 -2.1640 2.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 -1.8892 1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 -2.3460 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -2.8547 2.0544 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9085 -2.1877 -0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 -2.5259 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1934 -1.5331 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5290 -1.8716 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9079 -3.2157 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9295 -4.2110 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5962 -3.8632 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3356 -3.5828 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2427 -2.6569 0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5994 -3.0057 0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5414 -2.0441 0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2145 -0.8767 0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0008 -2.4193 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7961 -1.2344 0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1440 -1.3974 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6865 -2.6512 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0659 -2.8350 0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9149 -1.7726 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3968 -0.4671 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9934 -0.2744 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4756 1.0299 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3264 2.0904 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7069 1.9018 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2442 0.6520 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 -0.6401 3.5517 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7647 -1.9301 5.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4019 -3.2722 5.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 -3.3645 4.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3157 -1.8726 5.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6675 -0.3795 1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3363 -1.0265 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1916 -2.4208 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7356 -0.8176 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8998 -0.4943 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2818 -1.0991 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2177 -5.2511 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8393 -4.6317 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6266 -4.6222 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8608 -3.9392 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2012 -3.0459 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2492 -2.9680 -0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0358 -3.5114 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4693 -3.8363 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9828 -1.9328 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4080 1.1912 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9256 3.0927 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3600 2.7601 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 20.3159 0.5208 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC02676291 $$$$ ZINC02676293 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 4.9328 21.6888 -4.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 22.5924 -3.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 23.9618 -3.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9604 24.7922 -2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 24.2528 -1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 22.8840 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9685 22.0497 -2.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 20.7025 -2.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 20.2141 -1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 18.7093 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 18.1160 -1.9858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1688 18.0280 0.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3787 16.6855 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6727 16.1871 0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 14.8264 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8070 13.9477 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5073 14.4538 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 15.8160 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0348 12.4911 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0271 11.6768 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2436 10.2926 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1972 9.4470 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 9.8843 -0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4301 7.9581 -0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 7.2798 -0.1959 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2082 5.9214 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 5.2599 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5031 3.9017 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 3.1477 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3504 1.7429 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 1.0444 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 1.7013 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 3.0604 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 3.8159 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0395 5.2200 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9553 26.5128 -3.0707 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1059 21.4154 -5.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6971 22.2093 -5.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3605 20.7881 -4.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 24.3846 -4.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1496 24.9026 -0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 22.4635 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 20.5245 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1014 20.6196 -0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5095 16.8669 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8970 14.4396 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 13.7784 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2944 16.2080 -0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 12.1017 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 9.9429 0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9340 7.6679 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 7.6886 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 5.8360 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 3.4042 -0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 1.2201 -0.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2123 -0.0352 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 1.1232 -0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 3.5559 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 5.7421 -0.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 35 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC02676293 $$$$ ZINC02677933 -OEChem-08230709463D 64 67 0 0 0 0 0 0 0999 V2000 5.0849 7.7469 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 6.9850 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5993 7.9819 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3300 7.2523 -0.0917 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1650 7.9288 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 9.1428 -0.2208 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 7.2026 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 7.8864 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 7.1660 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 5.8173 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0118 5.5669 0.5476 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7326 6.7492 0.3575 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8923 7.7347 0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2441 9.1519 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4014 9.4688 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7265 10.7884 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9031 11.8017 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7497 11.4900 0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 10.1717 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6319 12.8740 0.7568 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.2264 13.1011 -0.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4266 13.3502 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5750 4.3120 0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 3.2242 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3136 1.9892 1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6876 1.8327 1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5066 2.9128 1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9544 4.1516 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 5.8013 -0.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4903 5.1308 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 5.7382 1.8659 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 3.6571 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 2.9677 1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4335 1.5923 1.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 0.8962 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9267 1.5738 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 2.9487 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1780 8.3790 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1097 8.3678 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9113 7.0367 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6661 6.3529 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7345 6.3641 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 8.6140 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6241 8.6028 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 6.2823 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 8.9612 -0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8975 5.0932 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0426 8.6813 -1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6226 11.0341 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 9.9297 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3531 12.8871 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2758 12.9282 -1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5665 14.4251 -1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 3.3447 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6766 1.1436 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1218 0.8651 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5793 2.7873 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5946 4.9948 0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5679 5.3138 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 3.5099 2.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0014 1.0578 2.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1282 -0.1805 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4166 1.0248 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 3.4760 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 50 1 0 0 0 0 21 22 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC02677933 $$$$ ZINC02682003 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 0.5163 5.6440 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 4.1586 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0217 3.6904 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 2.1940 0.0195 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8195 1.9344 0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3351 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 -0.6448 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 -0.6764 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -2.0109 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 -2.4417 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2215 -3.7656 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -4.2151 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6608 -3.2785 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9705 -3.7085 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2585 -5.0625 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2358 -5.9954 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 -5.5821 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 0.7241 -0.0172 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 2.0111 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 3.3161 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 1.8475 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4282 1.6066 -2.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1740 1.2842 -3.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5654 1.2118 -3.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 1.4614 -2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 1.7775 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3709 0.8722 -4.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 0.8096 -4.5357 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7633 0.6320 -5.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6174 0.3043 -6.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 4.5745 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9221 5.7776 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3741 4.0906 0.0556 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 5.0470 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7599 4.3275 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3816 4.0089 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5936 3.3442 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1895 3.0083 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5703 3.3316 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3556 3.9912 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 5.8291 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 6.0930 -0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 6.0843 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 -2.7362 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 -1.7163 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4213 -4.4909 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 -2.2218 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7742 -2.9870 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2866 -5.3928 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4688 -7.0499 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1240 -6.3112 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3522 1.6669 -2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 1.0926 -4.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2677 1.4067 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9169 1.9704 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3042 1.1297 -7.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 0.1348 -7.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1864 -0.5977 -6.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3532 5.6673 0.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3705 5.6767 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9184 4.2756 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0772 3.0913 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1386 2.4930 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0359 3.0692 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8720 4.2442 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 21 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 6 20 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 M END > ZINC02682003 $$$$ ZINC02687422 -OEChem-08230709463D 64 69 0 0 0 0 0 0 0999 V2000 0.9364 -13.1252 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1512 -12.5600 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0964 -11.0576 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9429 -10.4507 -0.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -9.0740 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 -8.2992 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 -8.9120 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 -10.2889 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 -6.9042 -0.0372 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2444 -6.2705 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2734 -6.9124 -0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2958 -4.7644 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0217 -4.2196 0.0039 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7912 -2.4727 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5719 -2.0010 -0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -0.6631 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0040 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2730 -0.6240 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 0.1219 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3662 1.5095 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 2.1508 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.4020 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 1.8190 -0.0076 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4240 0.1831 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 -0.3233 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6900 0.4258 0.0275 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8925 -1.6670 0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -2.2490 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7255 -2.4517 -1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1083 -3.0504 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4154 -4.3541 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7727 -4.5185 -1.4153 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2330 -5.3711 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3879 -3.2934 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3721 -2.3204 -1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7043 -0.9709 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0164 -0.6017 -1.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0219 -1.5578 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7168 -2.8947 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4431 -12.8433 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9494 -12.7231 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -14.2119 -0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6444 -12.8419 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8619 -12.9621 0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7141 -11.0538 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8081 -8.6006 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8165 -8.3123 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8955 -10.7659 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7657 -6.3933 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8069 -4.3836 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 -4.3839 0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 -1.7018 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 -0.3762 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 2.0829 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 3.2297 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2093 -3.2100 0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9163 -1.5765 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7529 -1.4907 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0459 -3.1242 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6974 -5.1547 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9271 -0.2213 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2728 0.4425 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0542 -1.2505 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5064 -3.6313 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 14 27 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 24 2 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 35 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC02687422 $$$$ ZINC02696368 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -0.2016 -8.4368 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1384 -6.9311 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 -6.2569 -1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4457 -4.8771 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -4.1668 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -4.8469 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -6.2266 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -2.7672 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 -2.1441 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 -2.7777 0.9084 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -0.6755 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2303 0.0582 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1885 1.4246 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0801 2.0874 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 1.3934 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 -0.0043 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0289 -0.7311 -0.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -2.0411 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -2.9072 -1.1211 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4591 -1.5095 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7524 -2.0243 -2.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -3.2188 -2.2613 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6885 -1.1575 -2.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8908 -1.6361 -3.1596 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7922 -0.8014 -3.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0574 -1.3050 -4.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2856 -2.6804 -4.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4722 -3.1493 -4.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4368 -2.2583 -5.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2135 -0.8855 -5.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0290 -0.4080 -4.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1613 -0.0153 -5.5635 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8658 1.3782 -5.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6025 -2.7259 -5.7244 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7660 -4.1445 -5.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1082 -4.4731 -6.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2153 -4.6139 -5.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4474 -4.9101 -6.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5704 -5.0762 -7.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4622 -4.9409 -8.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2311 -4.6392 -7.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -8.8412 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 -8.7678 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 -8.7904 -1.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 -6.8099 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8562 -4.3511 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -4.2974 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0136 -6.7560 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0966 -0.4489 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 1.9947 1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 3.1671 0.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8503 1.9219 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 -0.8914 -0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9383 -0.9137 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 -0.2024 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6154 0.2620 -3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5346 -3.3763 -3.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6491 -4.2126 -4.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8550 0.6560 -4.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7028 1.9599 -5.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7011 1.6299 -4.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9682 1.6075 -6.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9767 -4.5782 -6.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7092 -4.5553 -4.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1183 -4.4886 -4.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3133 -5.0154 -5.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5323 -5.3113 -7.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5582 -5.0707 -9.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3653 -4.5335 -8.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > ZINC02696368 $$$$ ZINC02705734 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 -17.3766 -7.8033 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1870 -6.2851 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6925 -5.9577 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5029 -4.4395 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0084 -4.1120 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8314 -2.6941 0.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5540 -2.2320 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3124 -0.8642 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0182 -0.3909 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9481 -1.2894 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1960 -2.6646 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4934 -3.1288 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5618 -0.7880 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5694 -1.6242 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2520 -1.1477 0.0602 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2214 -2.0161 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4345 -3.2104 0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 -1.5035 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6566 -2.9030 0.0149 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 -2.0392 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -0.7291 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3938 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 2.0860 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 1.4213 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 0.0547 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -0.6772 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 -2.1459 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2774 -2.7811 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0368 -2.7671 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0223 -4.1667 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0341 -4.8682 1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 -6.2477 1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1380 -6.9311 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 -6.2358 -1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 -4.8557 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 -4.0986 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9209 -8.2233 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9025 -8.2316 1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4413 -8.0365 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6426 -5.8651 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.6610 -5.8567 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2369 -6.3777 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2185 -6.3860 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9586 -4.0194 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9770 -4.0111 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5528 -4.5321 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5344 -4.5404 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1401 -0.1705 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8313 0.6728 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3721 -3.3626 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6859 -4.1915 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3721 0.2752 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0816 -0.1928 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6282 -0.9009 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6465 -0.8925 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 1.9238 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 3.1658 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 1.9901 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 -0.4539 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -4.3352 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1098 -6.7936 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 -8.0102 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -6.7724 -2.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -3.9587 -2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -4.6634 -3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5178 -3.1261 -2.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 20 30 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC02705734 $$$$ ZINC02740248 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -12.2946 10.5834 -2.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8798 11.6664 -1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6017 12.6952 -2.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1397 13.6902 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9574 13.6620 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2424 12.6368 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6922 11.6312 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9221 10.5344 0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5040 9.5461 -0.4165 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7724 8.5042 0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.3382 7.4777 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5807 7.4560 -1.7779 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5512 6.3569 0.0395 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9199 6.7570 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5151 5.3239 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5141 5.5687 -1.2171 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6196 4.4345 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7430 4.2784 1.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9411 3.3613 1.4986 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2557 2.8854 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6651 3.5493 -0.6283 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2019 3.3610 -1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 3.6651 -2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4315 3.4728 -3.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2882 2.9896 -4.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6005 2.6912 -4.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0595 2.8757 -2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2112 1.8012 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8958 2.4039 0.7947 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 1.5944 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8786 0.2256 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -0.5921 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -0.0651 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 1.3255 1.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4960 2.1683 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3357 3.5572 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 4.0763 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 3.2483 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 1.8973 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9622 9.7218 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1761 10.9581 -3.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3224 10.2872 -2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7476 12.7237 -3.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7042 14.4930 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3798 14.4422 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1050 12.6134 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7061 10.5537 1.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5784 8.5216 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1397 5.7986 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1464 4.9239 -0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9459 4.5133 1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 4.0474 -1.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 3.7047 -3.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 2.8446 -5.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2674 2.3140 -4.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0845 2.6421 -2.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1991 1.2492 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 1.1205 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8112 3.3667 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8482 -0.2173 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 -1.6620 0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3390 -0.7156 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 4.2109 1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 5.1454 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 3.6851 1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7780 1.2678 1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC02740248 $$$$ ZINC02745710 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 4.5354 -2.7288 -12.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9371 -3.0907 -11.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2965 -2.0937 -10.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8415 -2.2658 -9.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1535 -1.3352 -8.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6922 -1.5096 -7.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9156 -2.6164 -6.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -3.5500 -7.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 -3.3716 -8.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 -2.7943 -5.3869 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 -1.7245 -4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 -0.6044 -5.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 -1.9201 -3.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 -0.3065 -2.5368 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4710 -0.8195 -0.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3141 -2.0564 -0.5799 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -2.0642 0.5925 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 -0.8438 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0150 -0.0045 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 1.3977 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2252 2.0705 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2478 3.4516 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0627 4.1639 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 3.4964 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 2.1154 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0149 -0.4322 2.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 -0.3225 2.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1311 0.0428 3.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 0.2846 4.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 0.6573 5.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5179 0.7913 5.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2420 1.1682 6.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5960 1.2884 6.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2786 1.0423 5.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6110 0.6751 4.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 0.5411 4.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 0.1636 3.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 -1.7610 -13.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6211 -2.6784 -12.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2613 -3.4893 -13.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3226 -4.0586 -11.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 -3.1411 -11.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 -0.4742 -8.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -0.7850 -6.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 -4.4133 -7.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8222 -4.0954 -9.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 -3.6873 -5.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 -2.4622 -2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 -2.4911 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 1.5147 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1920 3.9756 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0828 5.2437 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 4.0553 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 1.5946 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7781 -1.1812 3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6028 0.5309 2.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3747 0.1780 4.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5787 0.8451 6.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7267 1.3614 7.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1497 1.5785 7.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3534 1.1442 5.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1532 0.4873 3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0058 -0.0304 2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC02745710 $$$$ ZINC02776107 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 -3.7292 10.7631 11.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 10.4878 11.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 9.6565 12.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4829 11.8145 11.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 9.7286 9.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4805 10.2869 8.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3172 9.5971 7.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 8.3332 7.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3057 7.7737 8.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 8.4765 9.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 7.5882 6.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9171 8.0758 5.1287 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9743 6.3682 6.1904 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 5.7113 4.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 6.4419 3.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 5.7963 2.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 4.4048 2.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 3.6746 3.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 4.3262 4.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0970 3.7097 1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 4.3461 0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 2.3686 1.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 1.7516 -0.0200 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0500 2.3888 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7435 1.4066 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3903 0.9065 1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 0.5860 0.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4319 0.7744 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7862 1.2790 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 1.5955 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 0.4959 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9995 -0.0506 0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 -0.0660 -1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 0.6284 -2.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5930 0.0970 -3.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 -1.1243 -4.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6677 -1.8156 -2.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -1.2955 -1.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -1.6435 -5.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 -0.8819 -6.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 9.8180 11.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 11.3123 12.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1177 11.3554 10.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 9.4603 12.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8273 10.2056 13.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2356 8.7113 12.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 12.4067 10.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6146 12.3636 11.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4226 11.6183 10.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9389 11.2648 8.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6469 10.0340 6.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8505 6.7944 8.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 8.0466 10.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 5.9474 7.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 7.5167 3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2236 6.3637 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6602 2.6000 3.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 3.7624 5.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 0.7631 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2377 0.1914 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 0.5271 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3319 1.4262 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 1.9900 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 1.5789 -2.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2670 0.6297 -4.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 -2.7638 -2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7697 -1.8332 -0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 0.0937 -6.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 -0.7497 -6.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 -1.4086 -7.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 51 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > ZINC02776107 $$$$ ZINC02776108 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 13.4118 6.2317 -3.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3372 5.3560 -2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5356 6.2258 -0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4334 4.2902 -2.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9886 4.6866 -1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5870 3.8456 -2.9943 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3535 3.2300 -2.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5103 3.4569 -1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9197 4.3104 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1578 4.9155 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1872 2.8012 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8312 2.0624 -2.6856 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3753 3.0223 -0.7355 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0910 2.4826 -0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 1.2288 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5910 0.6923 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 1.4087 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 2.6704 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0436 3.1986 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1772 0.8374 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 -0.2571 -1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 1.5291 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 0.9053 -0.1415 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0457 -0.0889 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 1.2978 -1.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 2.5923 -1.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4399 2.9512 -3.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 2.0180 -3.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2981 0.7249 -3.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6343 0.3649 -2.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 1.3636 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6337 2.3853 1.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 0.5732 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 -0.6647 0.9351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4420 -1.4016 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 -0.9162 2.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9687 0.3154 2.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9002 1.0574 2.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3042 -1.6464 2.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5321 -2.9022 2.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6309 6.9910 -3.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3873 6.7158 -3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2705 5.6120 -4.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4824 5.6020 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5110 6.7100 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7546 6.9852 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2921 3.6705 -2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4088 4.7743 -2.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3803 3.6663 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2404 3.6709 -3.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0412 2.5737 -3.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2702 4.4937 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4777 5.5726 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 3.5573 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6735 0.6760 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4113 -0.2810 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 3.2282 0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 4.1713 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 3.3223 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3636 3.9613 -3.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7188 2.2991 -4.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8925 -0.0041 -3.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 -0.6454 -1.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 -1.0404 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6614 -2.3586 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5961 0.6879 3.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 2.0133 3.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 -2.7399 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6602 -3.5424 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4063 -3.3821 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 51 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 31 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > ZINC02776108 $$$$ ZINC02779826 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 11.9034 -0.2203 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8502 -1.4028 0.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9636 -2.2036 0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9159 -3.2881 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7541 -3.5749 2.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6391 -2.7755 2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6822 -1.6883 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5526 -0.8792 1.1158 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3198 -1.4089 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1891 -2.5689 1.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1038 -0.5600 0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9241 -1.3414 1.1742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7331 -0.7218 0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 0.6134 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4989 1.2466 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 0.5448 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3305 -0.8032 0.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5429 -1.4286 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 -2.7357 1.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 -3.3982 1.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 1.2152 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 0.8980 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0913 0.0326 2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -0.6539 3.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 1.4434 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 2.1786 -0.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4613 1.1287 1.5733 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 1.5599 1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9080 2.8334 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1384 3.2765 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2643 2.4552 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5492 2.8896 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6188 2.0704 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4610 0.8034 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2323 0.3487 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1037 1.1665 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 0.7298 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4639 3.0618 -0.1510 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.2310 0.6619 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6055 -0.4260 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9122 -0.0413 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8724 -1.9820 0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7878 -3.9125 1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7202 -4.4224 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7336 -2.9974 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6569 0.0630 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1314 -0.1999 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0965 0.2898 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6281 1.1551 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 -1.3497 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 -3.3783 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 -4.4323 1.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7410 -2.8892 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 1.9585 -0.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 0.6031 2.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0477 3.4708 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2516 4.2600 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6872 3.8689 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6049 2.4075 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3264 0.1733 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1249 -0.6353 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6837 -0.2495 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 3 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC02779826 $$$$ ZINC02789137 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 3.7294 -0.8774 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -0.3093 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.1185 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 1.7842 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 1.0758 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 1.7484 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 3.1287 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 3.8476 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 3.1690 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 5.3304 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 5.9869 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 7.3743 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 8.0795 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 9.4771 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 10.0939 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 9.3499 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 7.9893 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 7.3172 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 5.9845 0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 8.1100 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 9.3215 0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 7.4374 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 8.1267 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2894 7.6161 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3704 8.5715 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 9.8699 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2587 9.8338 0.1220 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9517 11.0666 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3056 11.3502 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4222 10.7637 2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7440 11.0201 3.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9551 11.8713 4.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8415 12.4620 3.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5167 12.2015 2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5395 6.1776 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 5.3980 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8037 5.7186 -0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 -0.5399 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 -0.5306 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6852 -1.9665 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -0.6468 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 -0.6561 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.0041 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 1.1925 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 3.6513 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 3.7213 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 5.4179 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 10.0637 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 11.1727 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 9.8613 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 7.4278 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 6.4707 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4019 8.2578 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 11.9328 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8613 10.8606 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0410 10.1021 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6143 10.5589 3.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2091 12.0752 5.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2253 13.1274 4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6468 12.6633 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5481 6.3400 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9691 4.7669 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 46 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 35 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC02789137 $$$$ ZINC02789308 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 5.0879 -2.9743 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 -2.4061 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -0.8774 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -0.3092 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.1186 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 1.7842 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 1.0758 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 1.7484 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 3.1287 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 3.8477 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 3.1690 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 5.3304 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 5.9870 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 7.3743 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0701 8.0795 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 9.4771 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2115 10.0939 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3894 9.3499 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 7.9893 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 7.3172 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0662 5.9845 0.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 8.1100 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 9.3216 0.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 7.4374 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 8.1267 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2895 7.6161 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3704 8.5715 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 9.8699 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2587 9.8338 0.1197 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9518 11.0665 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3053 11.3502 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4218 10.7635 2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7434 11.0199 3.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9544 11.8711 4.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8409 12.4619 3.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5163 12.2014 2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5396 6.1775 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6055 5.3978 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8038 5.7184 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 -2.6367 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 -2.6275 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0437 -4.0633 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1532 -2.7437 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1254 -2.7529 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 -0.5398 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2713 -0.5306 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -0.6468 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 -0.6560 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.0041 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1452 1.1926 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 3.6513 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 3.7213 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 5.4179 0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 10.0638 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2621 11.1727 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 9.8614 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 7.4278 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 6.4706 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4020 8.2578 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4472 11.9328 -0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8614 10.8606 -0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0408 10.1020 1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6136 10.5587 3.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2082 12.0749 5.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2247 13.1272 4.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6465 12.6632 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5482 6.3398 -0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9693 4.7667 -0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 52 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > ZINC02789308 $$$$ ZINC02789444 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 3.6714 -2.4004 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 -0.8774 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 -0.5076 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3089 -0.3093 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.1185 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 1.7842 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 1.0758 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 1.7484 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 3.1287 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 3.8476 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 3.1690 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 5.3304 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 5.9869 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3519 7.3743 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 8.0795 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0042 9.4771 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 10.0939 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3895 9.3499 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3613 7.9893 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 7.3172 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 5.9845 0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6342 8.1100 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6386 9.3215 0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 7.4374 -0.0230 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9995 8.1267 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2894 7.6161 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3704 8.5715 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0381 9.8699 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2587 9.8338 0.1220 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9517 11.0666 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3056 11.3502 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4222 10.7637 2.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7440 11.0201 3.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9551 11.8713 4.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8415 12.4620 3.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5167 12.2015 2.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5395 6.1776 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 5.3980 -0.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8037 5.7186 -0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1021 -2.8171 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6833 -2.8051 0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1873 -2.6639 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -0.4607 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 0.5774 -1.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 -0.9123 -1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 -0.9243 -2.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -0.6468 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 -0.6561 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.0041 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 1.1925 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 3.6513 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 3.7213 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 5.4179 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9109 10.0637 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 11.1727 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3405 9.8613 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 7.4278 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 6.4707 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4019 8.2578 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 11.9328 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8613 10.8606 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0410 10.1021 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6143 10.5589 3.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2091 12.0752 5.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2253 13.1274 4.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6468 12.6633 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5481 6.3400 -0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9691 4.7669 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 52 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 37 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > ZINC02789444 $$$$ ZINC02794856 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 -0.0469 1.2476 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 1.6271 -1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2102 0.9913 -1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0634 1.1203 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 1.5990 1.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 2.8074 1.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 3.2530 2.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 2.4777 3.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 1.2584 2.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 0.8256 1.7913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7156 2.9480 4.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 4.1794 5.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9684 4.6307 6.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0102 3.7777 7.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7029 4.1469 8.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6662 3.3220 8.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9696 2.1157 8.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3152 1.7262 6.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3145 2.5515 6.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6593 2.1983 5.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6030 5.9211 7.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2405 6.3422 8.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 6.6307 6.5866 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 7.8397 7.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1886 8.7042 6.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0612 9.9100 7.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9423 10.0885 8.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9699 8.6372 8.5115 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0373 11.2397 9.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9439 12.3007 9.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 13.3112 8.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 14.2817 7.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 14.2475 7.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 13.2399 8.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2999 12.2665 9.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 8.4073 5.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 7.3827 5.0709 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7129 9.2689 5.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 0.1633 -2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 1.6086 -3.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9441 1.7005 -2.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9167 2.7113 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7603 1.2617 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 1.3523 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 -0.0929 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 0.0306 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 1.5029 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 3.4050 1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7539 4.1984 3.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 0.6535 3.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0241 -0.1189 1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5605 4.7705 4.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4756 5.0797 8.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2010 3.6074 9.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7370 1.4792 8.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5629 0.7880 6.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 6.2948 5.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 10.6359 7.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4428 10.8853 10.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 11.6595 9.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3585 13.3404 8.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8410 15.0691 7.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2565 15.0082 7.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1908 13.2134 8.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7096 11.4795 9.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8218 10.0854 5.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 9.0725 4.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC02794856 $$$$ ZINC02797181 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 3.1989 6.6471 -0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5529 5.9857 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6426 4.6316 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0190 4.0075 -0.6501 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0651 3.2704 0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 4.9240 -0.4963 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4733 4.5630 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7987 3.3969 -0.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4838 5.6171 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8377 5.5163 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6644 6.7294 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1332 7.9427 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9112 9.0783 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2253 9.0200 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7596 7.8173 0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9890 6.6766 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9897 10.1420 -0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3788 11.3441 -0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3714 12.4756 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4873 12.2733 -0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4493 7.0669 -0.1925 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 6.2560 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 6.7242 -0.3418 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1755 3.2745 -1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4040 3.9814 -3.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5515 3.3087 -4.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4618 1.9297 -4.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 1.2231 -3.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0849 1.8955 -1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6179 1.1966 -5.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 1.6621 -6.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9992 1.4915 -6.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 3.8409 -0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3048 2.8931 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 4.1314 -1.7230 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3619 3.4500 -1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 2.1334 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 1.4634 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 2.1020 -1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9813 3.4127 -2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 4.0884 -2.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 6.6425 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 7.6755 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5185 6.1015 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3061 4.5436 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1139 7.9881 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5012 10.0154 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7812 7.7777 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4049 5.7428 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0617 11.2079 -1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5122 11.5789 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4704 5.0590 -3.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7334 3.8607 -5.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1581 0.1457 -3.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9023 1.3435 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 0.1247 -5.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6383 2.7340 -6.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 1.1319 -7.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5531 1.4520 -6.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1121 0.9613 -7.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1004 2.5634 -6.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7691 1.1599 -5.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7777 4.8132 -2.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 1.6342 -0.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 0.4411 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9961 1.5759 -1.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 3.9085 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 5.1121 -2.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0157 13.7081 -1.0686 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 23 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 6 22 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 69 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC02797181 $$$$ ZINC02816487 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -2.5085 16.8598 2.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 16.4465 1.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 15.3530 1.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3723 14.8676 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0066 15.3457 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 13.7628 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6978 13.8669 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2525 12.6304 0.5572 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2676 11.6609 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0286 12.3209 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 11.5875 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8999 10.2058 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 9.5528 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3029 10.2709 0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7491 9.4836 0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0300 9.3521 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 8.7042 1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 8.5755 2.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6129 9.1110 3.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8392 9.7369 3.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 9.8400 2.6266 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1711 7.9389 2.6847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 8.5919 2.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 7.9657 2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6619 8.6141 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 9.8855 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3181 10.5138 1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 9.8689 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 8.1797 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 7.7637 -0.7397 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6296 12.3708 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1817 11.7178 1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5388 11.4667 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3491 11.8577 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7972 12.5052 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4410 12.7615 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6846 11.6060 0.7150 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1850 10.9359 1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4671 15.1619 0.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0425 16.0113 3.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7943 17.6807 2.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3818 17.1818 3.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 16.1245 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 17.2950 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 12.0946 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 8.4735 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2511 9.7545 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 9.0362 4.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 10.1518 4.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 7.0403 3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 6.9731 2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 8.1278 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4254 10.3906 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 11.5084 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 10.3587 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5504 11.4099 2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9690 10.9624 2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4284 12.8090 -1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0114 13.2655 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7009 9.9640 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9741 11.5351 2.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2619 10.7975 1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6857 15.4931 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4007 15.0098 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8711 15.9196 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 3 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 37 38 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC02816487 $$$$ ZINC02846858 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 -1.6022 0.2928 3.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 1.5410 4.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7169 2.7358 3.4072 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5390 3.3606 2.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 4.3804 2.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7153 4.4428 2.5582 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 3.4602 3.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 3.1358 4.3880 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9359 4.4969 3.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 4.4206 4.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 3.5333 5.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2128 5.3384 4.3218 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 5.3373 5.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 6.5379 5.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1727 6.5365 6.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7305 5.3352 6.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1183 4.1350 6.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 4.1354 5.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 5.3341 7.2911 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0355 5.0094 6.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0319 4.7333 5.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2116 4.4077 4.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3939 4.3474 5.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3994 4.6170 6.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2233 4.9478 7.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9413 2.9464 2.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9217 3.6279 3.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3763 2.9869 4.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2776 3.6035 5.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7394 4.8598 4.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2976 5.5505 3.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3756 4.9259 2.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9342 5.6168 1.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3964 6.8726 1.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3033 7.4866 2.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7528 6.8484 3.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 -0.5962 4.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 0.3324 3.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1518 0.2529 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0876 1.5014 4.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4683 1.5809 5.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 4.4212 2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 5.4474 4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0825 5.9997 3.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5794 7.4728 5.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6495 7.4704 6.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5527 3.2002 6.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4767 3.2012 5.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1080 4.7763 4.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2099 4.1960 3.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3145 4.0890 4.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3242 4.5692 7.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2281 5.1579 8.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1488 3.2349 1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0390 1.8656 2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 1.9875 4.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6188 3.0747 5.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4416 5.3233 5.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2317 5.1536 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0556 7.4012 0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6549 8.4838 2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4558 7.3366 4.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > ZINC02846858 $$$$ ZINC02901836 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -4.9505 3.7627 0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6373 3.0234 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6238 1.6407 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 0.9601 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2262 1.6661 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2433 3.0550 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 3.7293 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0092 0.9809 0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 1.7270 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4070 0.7602 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -0.4347 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6723 1.2231 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7469 0.3243 -0.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9653 0.7700 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0961 -0.1758 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 -1.5524 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9168 -2.4354 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2202 -1.9605 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -0.5891 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4084 0.3022 -0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7436 -0.1273 -0.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9209 1.2905 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2604 -2.8353 -0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8846 -3.0598 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4536 -2.5636 2.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0893 -3.9063 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6644 -4.3819 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8027 -5.1751 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3893 -5.5255 1.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8588 -5.0851 2.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7012 -4.2687 2.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1690 -3.8282 3.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7709 -4.1898 4.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9094 -4.9924 4.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4531 -5.4383 3.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 3.9538 1.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8399 4.7099 -0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7126 3.1590 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5540 1.0925 0.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -0.1197 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3152 3.6070 0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4627 4.8091 0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.0111 0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 2.3427 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 2.3657 0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 2.1785 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1508 1.8338 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8448 -1.9247 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7314 -3.4992 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5969 1.3655 -0.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9854 1.5231 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4360 1.7034 -1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4766 1.7263 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2246 -4.1286 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2321 -5.5282 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2717 -6.1482 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2866 -3.2057 3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3592 -3.8496 5.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3680 -5.2648 5.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3359 -6.0603 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > ZINC02901836 $$$$ ZINC02927857 -OEChem-08230709463D 72 76 0 0 0 0 0 0 0999 V2000 -12.7553 2.8850 -9.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9818 2.6419 -8.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6523 2.5210 -7.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9468 2.2987 -6.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5614 2.1959 -6.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8906 2.3232 -7.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6031 2.5398 -8.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6569 1.9122 -4.8691 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.9272 1.8554 -5.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0343 1.6150 -4.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5174 1.4939 -3.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6991 1.5345 -4.3874 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8629 1.3963 -3.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2811 0.6495 -2.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4563 0.5132 -1.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2095 1.1220 -1.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7932 1.8728 -2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6152 2.0057 -3.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3978 0.9875 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2406 1.6957 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2797 3.0811 0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1076 3.8150 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1156 3.1629 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 1.7551 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 1.0291 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5925 1.3977 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0404 0.2714 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 2.5299 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 3.6111 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 4.7647 0.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 2.5787 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 2.6796 -1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 2.7299 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4145 3.9487 -1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7958 3.9997 -1.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5311 2.8283 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8761 1.6019 -1.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4915 1.5575 -1.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5933 0.4495 -1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8541 -0.7723 -1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8899 2.8772 -1.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4940 4.1707 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8627 3.9578 -10.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2206 2.4437 -10.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7420 2.4294 -9.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7290 2.6009 -7.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4711 2.2044 -5.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8136 2.2484 -7.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0828 2.6343 -9.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6619 2.8036 -5.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7989 1.0469 -6.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3172 1.5723 -5.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2513 0.1750 -2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7815 -0.0676 -0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8243 2.3498 -2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 2.5864 -4.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 3.5888 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 4.8924 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 -0.0487 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 3.4489 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 1.6730 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9119 1.8094 -2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 3.5853 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8425 4.8627 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3017 4.9529 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9806 0.6069 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2468 -0.8695 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2063 -0.7667 -2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5453 -1.6126 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1615 4.7678 -2.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2026 4.6640 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5786 4.0671 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 23 29 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 41 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 42 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > ZINC02927857 $$$$ ZINC02950227 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 8.5398 -10.9416 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8911 -10.4775 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0816 -9.1309 -0.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9930 -8.2796 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1894 -6.8962 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4864 -6.3772 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5716 -7.2330 -0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3730 -8.6111 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4416 -9.4504 -0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9244 -9.8434 -1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8344 -6.7285 -0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9647 -5.3055 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0292 -5.9849 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9004 -6.4379 -0.2112 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2201 -4.6508 -0.2281 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1185 -3.7856 -0.2003 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3029 -2.4966 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1518 -1.5925 -0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1332 -0.2047 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9247 0.4353 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7668 -0.3285 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -1.9927 -0.1270 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3684 0.1177 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2099 -0.6458 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 -0.0039 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.3804 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 1.7816 -0.0533 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 2.2896 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 3.6784 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0333 4.5431 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3712 3.9469 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5228 4.7395 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7504 4.1447 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8710 2.7573 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 1.9565 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4874 2.5344 0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 1.7742 0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 6.0088 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 6.7447 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0482 -10.5789 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0106 -10.5684 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5298 -12.0316 -0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9914 -8.6833 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6409 -5.3083 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1325 -10.3592 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2317 -8.9592 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7771 -10.5115 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4674 -4.8913 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5052 -4.9025 0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0210 -5.0373 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1202 -4.2896 -0.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 -2.0944 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0545 0.3586 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 1.5140 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 -1.7245 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9199 -0.5666 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0574 4.0670 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 5.8163 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6396 4.7573 0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8537 2.3093 0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8813 0.8823 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 6.5288 0.1488 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 38 39 2 0 0 0 0 38 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC02950227 $$$$ ZINC02952997 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 3.2823 1.5233 1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4694 1.2657 0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 2.0570 0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 1.9446 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 1.2056 -1.8667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 2.7230 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1619 3.5696 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3281 4.2995 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 4.1862 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8635 3.3400 -2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 2.6120 -2.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3676 4.9214 -1.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 5.2284 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4717 4.9975 1.1377 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3352 5.8406 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4603 7.1915 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7417 7.7805 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8660 9.1230 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2018 9.7369 -0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3465 8.9355 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5951 9.5192 -0.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7180 10.8933 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5904 11.6927 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3346 11.1250 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4756 5.0374 0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3598 3.6958 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2587 3.1802 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5708 2.8516 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8372 3.4401 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9634 2.6465 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8418 1.2688 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5918 0.6779 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4546 1.4605 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8856 0.7175 -0.0708 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1958 0.9293 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 2.5812 1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 1.2431 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2133 0.2078 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 1.5459 -0.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 3.6543 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5806 4.9572 0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5306 3.2550 -2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 1.9559 -2.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7336 5.2126 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5786 7.8124 -0.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6234 7.1595 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9843 9.7439 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2523 7.8629 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4797 8.9023 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6989 11.3441 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6947 12.7641 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4558 11.7502 -0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3508 5.4453 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9343 4.5146 0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9431 3.1010 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7277 0.6524 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5042 -0.3977 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 M END > ZINC02952997 $$$$ ZINC02959528 -OEChem-08230709463D 70 75 0 0 0 0 0 0 0999 V2000 -1.4141 16.9590 10.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 16.7736 10.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 16.3471 8.9374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3449 16.1119 8.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 15.6834 6.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1505 15.4776 6.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0504 15.7104 6.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0582 16.1455 8.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 16.3745 8.9024 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 16.1459 8.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 15.0045 4.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 13.4749 4.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 13.0150 3.4547 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1277 11.6954 3.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 10.8868 4.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1341 11.2311 1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 12.1666 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1638 11.7551 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1477 10.3940 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 9.4365 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 9.8681 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 8.1163 -0.1374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 7.6949 -1.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 8.5442 -2.4511 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1542 9.9076 -2.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 10.5200 -3.4149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 9.6059 -4.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1485 8.3322 -3.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 7.1965 -4.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1575 7.3243 -5.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1805 8.5802 -6.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 9.7101 -5.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0950 5.9584 -1.6738 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 5.3471 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 3.1653 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 1.7833 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 1.7505 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2375 3.1329 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 0.9931 0.0193 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4740 -0.2248 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5535 1.5877 0.0276 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.9854 17.7043 10.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9578 16.0143 10.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 17.2999 11.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 16.2676 8.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 15.5047 6.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 15.5535 6.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 16.3658 8.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4694 15.1039 7.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 16.7937 7.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 15.3903 4.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 15.3662 4.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 13.0892 5.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 13.1133 5.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 13.6602 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 13.2222 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 12.4835 -1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1004 9.1493 2.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 6.2163 -4.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 6.4406 -6.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1931 8.6651 -7.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2052 10.6826 -6.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 5.6958 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 5.7200 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 3.7180 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 1.2561 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 3.6602 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 14 1 0 0 0 0 13 57 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 58 1 0 0 0 0 18 19 1 0 0 0 0 18 59 1 0 0 0 0 19 25 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 60 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 39 2 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 40 70 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 M CHG 2 41 1 43 -1 M END > ZINC02959528 $$$$ ZINC02959538 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 14.6956 -6.0576 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2789 -5.5484 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4268 -4.4886 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0009 -3.9512 1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1387 -2.8706 1.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6906 -2.3309 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1116 -2.8623 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9802 -3.9418 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3949 -4.4660 -2.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8953 -3.8541 -3.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7459 -1.1568 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3024 -1.6638 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3841 -0.5225 -0.0801 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0523 -0.7292 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 -1.8626 -0.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1253 0.4229 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6364 1.7267 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 2.8019 -0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 2.6045 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 1.2957 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 0.2042 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5372 1.1237 -0.0108 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7084 2.1353 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 3.4406 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4725 3.7350 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6394 5.0363 -0.0051 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4329 5.6519 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4494 4.6456 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 4.9939 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 6.3249 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7143 7.3175 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 6.9951 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 1.8057 0.0120 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -0.5257 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 -0.7766 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 -1.2504 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -1.4838 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -1.2371 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 -0.7583 -1.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2733 -1.9514 0.0419 F 0 0 0 0 0 0 0 0 0 0 0 0 15.2101 -5.2732 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8230 -6.3886 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3716 -6.8993 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3460 -4.3738 1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8110 -2.4499 2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7638 -2.4358 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8076 -3.9220 -3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1943 -2.8061 -3.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3031 -4.3673 -4.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9101 -0.5473 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9269 -0.5560 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1383 -2.2734 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1214 -2.2646 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7345 0.3820 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7049 1.8832 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1973 3.8040 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 -0.8027 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 4.2258 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3005 6.5964 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 8.3556 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 7.7759 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5287 -0.5984 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -1.4424 2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 -1.4184 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -0.5655 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 55 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 25 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 33 1 0 0 0 0 24 28 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC02959538 $$$$ ZINC02969344 -OEChem-08230709463D 69 74 0 1 0 0 0 0 0999 V2000 -1.3021 3.8637 7.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6105 2.9476 8.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 1.5309 8.4562 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2601 1.5625 8.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8006 0.9591 7.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 0.1915 7.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5046 1.3008 6.0156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2285 0.6879 4.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 1.4047 3.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0946 0.7995 2.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -0.5198 2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -1.2407 3.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 -0.6382 4.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 -2.5381 3.4919 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -3.0960 2.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4877 0.4893 9.7675 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 1.2192 11.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 2.1854 10.9845 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 2.7941 12.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 3.8247 11.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 4.4185 12.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0258 4.0071 14.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 2.9940 14.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4801 2.3785 13.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 1.2945 13.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9355 0.7483 12.4171 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0714 -0.2527 12.8805 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 -0.2674 14.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0236 0.6681 14.5823 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5946 -1.1929 15.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 -0.5427 15.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -1.4424 16.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -1.4731 17.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3714 -2.3972 18.2171 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0120 -3.0165 17.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5641 -2.4123 16.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 -2.8472 14.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 -3.8701 14.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 -4.4661 15.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9484 -4.0511 17.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 -0.5711 18.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3696 3.9042 7.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 4.8659 7.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 3.4737 6.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 3.3208 9.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 2.9311 8.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 1.9715 6.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6877 2.4355 3.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 1.3583 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4729 -0.9904 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -1.1991 5.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -2.5281 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -3.0507 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 -4.1345 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8938 4.1532 10.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0083 5.2143 12.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5254 4.4858 15.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9164 2.6784 15.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -1.3852 15.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 -2.1334 14.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5136 -0.3504 14.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7258 0.3978 16.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7134 -2.3868 13.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 -4.2096 13.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -5.2660 15.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 -4.5223 18.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7414 -1.0377 18.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1881 -0.4084 19.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5891 0.3851 18.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 25 29 2 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 36 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 41 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > ZINC02969344 $$$$ ZINC02969484 -OEChem-08230709463D 65 70 0 1 0 0 0 0 0999 V2000 -3.6980 -1.1734 -7.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7795 -2.1460 -7.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7916 -1.3982 -6.4643 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1791 -0.5402 -7.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9279 -2.3221 -6.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9554 -2.8592 -5.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9135 -2.5515 -6.9990 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0188 -3.3302 -6.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8549 -4.4143 -5.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9474 -5.1770 -5.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2035 -4.8690 -5.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3682 -3.7919 -6.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2793 -3.0226 -7.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2700 -5.6199 -5.5618 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9805 -0.8289 -4.9497 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2584 0.1826 -4.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3407 0.3770 -4.9896 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3646 1.1422 -4.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5151 1.3425 -5.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5286 2.1208 -4.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4351 2.7205 -3.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3137 2.5419 -2.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2679 1.7521 -3.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0479 1.5234 -2.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0773 0.7321 -3.0398 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 0.6809 -2.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4142 1.4067 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6238 1.9100 -1.3033 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 1.6316 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 2.8706 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 3.0892 1.2086 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6961 2.5826 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 2.9814 2.6371 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 3.7677 3.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3039 3.8450 2.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4288 4.5918 2.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 5.2532 3.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4305 5.1762 4.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 4.4464 4.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 1.6940 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2429 -0.6868 -6.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9346 -1.7206 -8.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1459 -0.4198 -8.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3198 -2.9447 -6.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2887 -2.5730 -8.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8573 -2.1771 -7.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8746 -4.6578 -5.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8211 -6.0173 -4.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3488 -3.5530 -7.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4082 -2.1823 -7.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6026 0.8831 -6.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4150 2.2722 -5.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2479 3.3323 -3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2460 3.0102 -1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9705 0.7620 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2706 1.7812 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3526 3.7402 -0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 2.7210 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2543 4.6549 1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3620 5.8347 4.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4901 5.6987 5.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4979 4.3934 5.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 0.6507 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 1.8601 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 1.9285 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 15 16 1 0 0 0 0 16 25 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 28 2 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 35 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 40 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 37 38 2 0 0 0 0 37 60 1 0 0 0 0 38 39 1 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > ZINC02969484 $$$$ ZINC02986527 -OEChem-08230709463D 53 56 0 0 0 0 0 0 0999 V2000 -15.9943 14.6233 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8567 13.7024 2.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7869 12.8269 2.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8549 12.8721 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9897 13.7965 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0619 14.6691 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6887 11.9177 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0723 10.6420 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9386 9.7142 0.3841 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8211 8.8395 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6313 8.7850 2.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6571 7.9327 1.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2844 6.9494 2.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1848 6.0431 1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6764 5.1493 2.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6457 4.3016 2.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1097 4.3317 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6066 5.2209 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6409 6.0692 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0933 3.4935 0.8193 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5889 3.5764 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4733 2.5790 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7590 1.2964 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 0.3783 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 0.7458 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1429 2.0401 -0.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1681 2.9499 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -0.2320 -1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 -1.3587 -1.5750 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8696 8.4909 -0.1914 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.0386 9.7712 -0.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0181 10.8216 -1.9704 S 0 0 0 0 0 0 0 0 0 0 0 0 -16.8305 15.3068 1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5851 13.6666 2.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6793 12.1075 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2593 13.8347 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1696 15.3883 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4254 11.6679 2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8351 12.3859 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3356 10.8918 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9259 10.1738 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7966 6.8337 3.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0924 5.1248 3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2532 3.6116 3.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1832 5.2434 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0294 6.7563 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2101 4.5819 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3899 3.3556 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7800 1.0136 -1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9671 -0.6223 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1251 2.3295 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 3.9527 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0575 0.1274 -0.9369 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 M CHG 1 53 -1 M END > ZINC02986527 $$$$ ZINC02995190 -OEChem-08230709463D 62 64 0 0 0 0 0 0 0999 V2000 -7.3586 8.5593 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2530 7.5752 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3679 6.5331 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3917 8.3339 1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 6.8849 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7516 7.6308 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 7.0052 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4537 5.6166 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6303 4.8706 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8527 5.5082 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 4.9397 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1173 5.5925 -0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0773 3.5988 -0.2265 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8390 2.9496 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7836 1.5963 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 0.9138 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 1.4364 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7435 0.7896 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 -0.3799 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 -0.9029 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -0.2643 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -1.0141 -0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 -0.4228 -1.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4002 3.7351 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8312 4.2550 -1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0606 3.8804 1.0385 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 4.6916 1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.8366 0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3824 6.6431 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4402 6.3056 1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3606 5.1517 2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2422 4.3523 1.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6365 7.1647 1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5548 6.8702 2.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2598 8.0187 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3270 9.0585 -1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5643 9.3017 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2926 5.8320 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3363 7.0323 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2690 5.9925 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5975 9.0764 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3602 8.8332 1.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3165 7.6329 2.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8065 8.7050 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6161 7.5885 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 3.7963 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7639 4.9319 -0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 3.0840 -0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6938 1.0188 -0.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 2.3451 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 1.1919 -1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1290 -1.8119 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 -0.6719 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0530 -1.0278 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7686 -0.3730 -2.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3723 0.5833 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7487 3.4199 1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 6.0948 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 7.5337 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1758 4.8883 2.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 3.4609 2.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7116 8.2763 0.5384 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC02995190 $$$$ ZINC02996030 -OEChem-08230709463D 73 77 0 0 0 0 0 0 0999 V2000 2.5508 -0.8737 1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 -0.4378 2.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 1.0252 2.0883 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4774 1.7405 3.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2450 1.9161 4.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 1.7381 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 1.0605 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 1.7653 -1.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 3.1456 -1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1988 3.8280 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6225 3.1243 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1379 5.1851 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 5.8746 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2915 7.2538 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 7.9544 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6954 7.2731 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7066 5.8996 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5169 5.1994 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 5.1762 -0.1112 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0063 3.9651 -0.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0443 5.7921 -0.0520 O 0 5 0 0 0 0 0 0 0 0 0 0 2.4758 9.3451 0.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 9.9356 1.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 9.2702 1.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 11.3865 1.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 12.0253 2.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 13.3476 2.2412 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 13.5863 1.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 12.4391 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 12.2453 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 11.2235 -1.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2131 11.0452 -2.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 11.8844 -3.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 12.9031 -2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8867 13.0879 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4978 14.3358 3.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6957 15.4152 3.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 16.3855 4.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4614 16.2880 4.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 15.2168 4.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 14.2407 3.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 11.3592 3.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5988 -1.9622 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7333 -0.4733 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 -0.4961 2.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -0.8381 3.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4075 -0.8153 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 1.1686 3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 2.7194 3.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 0.9372 4.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5257 2.4482 5.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5120 2.4879 3.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3678 -0.0180 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 1.2368 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4930 3.6938 -2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 3.6536 1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3509 7.7814 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 7.8178 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5288 4.1256 -0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1545 9.8846 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 10.5705 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0445 10.2515 -3.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 11.7435 -3.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 13.5553 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 13.8836 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6947 15.4942 3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5532 17.2233 4.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 17.0500 5.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2664 15.1434 4.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4139 13.4043 3.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0359 11.3440 3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 11.9142 4.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 10.3376 3.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 54 1 0 0 0 0 9 10 2 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 57 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 58 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 59 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 36 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02996030 $$$$ ZINC03001751 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 -7.2272 15.5058 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7682 14.0605 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7869 13.3194 2.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3279 11.8742 2.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5357 10.9955 3.8173 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8731 9.3689 3.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5502 8.4036 4.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0309 7.1293 4.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8322 6.8118 4.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1525 7.7776 3.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6735 9.0509 3.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3054 5.5179 4.2879 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6487 4.9661 3.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4399 5.6188 2.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1739 3.5381 3.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3341 3.0932 1.7889 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 1.4249 2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 0.7739 3.2618 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6961 -0.4239 3.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 -0.6132 2.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2261 0.5670 1.3256 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 0.8437 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3374 1.4178 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 0.5770 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 1.1040 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 2.4714 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 3.3119 0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 2.7849 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4772 -1.8585 1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 -2.2208 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 -3.3819 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -4.1918 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 -3.8410 2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7982 -2.6800 2.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1988 15.5122 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3084 16.0010 2.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5015 16.0337 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7966 14.0540 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6870 13.5653 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7585 13.3259 2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8681 13.8146 3.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3564 11.8677 3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2467 11.3790 1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4824 8.6504 5.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5571 6.3790 5.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2182 7.5314 2.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1468 9.8009 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4134 5.0195 5.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0288 2.8790 3.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 3.4323 4.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3872 1.5598 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 -0.0818 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3798 -0.4913 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 0.4474 0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 2.8832 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 4.3802 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 3.4415 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0787 -1.5917 -0.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -3.6615 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 -5.1018 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 -4.4775 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7407 -2.4072 3.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > ZINC03001751 $$$$ ZINC03019711 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 2.2686 7.7413 10.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 6.8148 9.2860 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1527 7.3365 8.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 8.7096 7.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 9.2413 6.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 8.4093 5.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0779 7.0347 6.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 6.4984 7.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6992 6.1934 5.2209 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1997 6.5742 4.6327 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5646 5.5281 3.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9961 6.9334 5.7534 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 8.0287 3.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6512 9.1934 4.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 10.3451 3.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 10.3076 2.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1029 9.1486 1.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 8.0023 2.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 6.8272 2.1252 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 6.8227 0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 5.4150 0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 5.0100 1.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 3.7176 0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 2.8321 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3799 3.2375 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0502 4.5297 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 5.0398 -0.5111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 11.5957 3.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8568 11.6269 4.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 12.7045 2.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 13.8999 3.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 15.0296 2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 14.8215 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4047 15.8559 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9584 17.1029 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7610 17.3149 1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0107 16.2777 2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7949 16.4839 3.6945 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6452 7.1967 11.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 8.4168 10.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 8.3172 9.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6223 9.3629 8.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 10.3097 6.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5542 8.8278 5.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5376 5.4302 7.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 5.3861 4.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 9.2180 4.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 11.1958 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 9.1225 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7521 6.0103 2.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2237 7.2024 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 7.4577 1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6642 5.7024 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4252 3.4006 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 1.8236 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 2.5459 -0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7986 13.7076 3.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 14.1725 4.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 13.8490 1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 15.6912 -0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 17.9117 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1932 18.2891 1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 M END > ZINC03019711 $$$$ ZINC03025123 -OEChem-08230709463D 72 75 0 1 0 0 0 0 0999 V2000 1.2373 -11.6587 4.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -10.3548 4.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1270 -9.6884 5.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1576 -9.7932 5.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -9.1771 7.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5415 -8.4585 7.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7463 -8.3546 7.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0860 -8.9726 6.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3892 -8.8694 5.5459 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -7.6568 5.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 -6.6511 5.6314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3499 -7.5498 4.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 -8.7029 4.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 -8.5960 4.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 -7.3496 4.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2473 -6.2026 4.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 -6.2935 4.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2372 -5.1722 5.0154 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3152 -10.0504 3.8304 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7286 -11.1019 4.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6862 -9.6974 3.9534 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0615 -10.4143 2.2349 N 0 0 3 0 0 0 0 0 0 0 0 0 7.9464 -9.8598 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0491 -10.8701 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9594 -10.2997 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6906 -10.5230 -1.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5229 -9.9957 -2.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6295 -9.2536 -2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9015 -9.0351 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0663 -9.5579 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 -11.2907 1.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4518 -12.7066 1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9236 -13.1653 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3869 -14.4625 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3682 -15.3043 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 -14.8473 2.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4331 -13.5484 2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -7.5713 8.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0900 -6.4957 8.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0978 -11.4522 4.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -12.3570 4.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5767 -12.0958 3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -10.5725 3.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 -9.6903 3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9024 -10.3537 5.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 -9.2571 7.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8063 -7.9783 8.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 -9.6705 5.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6354 -9.6764 4.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9898 -7.2733 3.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7061 -5.2336 4.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3952 -8.9367 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3702 -9.6506 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6002 -11.7932 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6253 -11.0793 1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8283 -11.1063 -1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3106 -10.1667 -3.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2818 -8.8448 -2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7663 -8.4556 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2787 -9.3872 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1744 -11.2477 2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 -10.9616 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9341 -12.5090 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7600 -14.8195 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7266 -16.3189 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8764 -15.5050 3.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0603 -13.1913 3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3353 -8.2438 8.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4703 -7.0984 7.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8190 -6.0249 9.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 -5.7431 8.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 -6.9528 9.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > ZINC03025123 $$$$ ZINC03040376 -OEChem-08230709463D 72 76 0 1 0 0 0 0 0999 V2000 11.4182 3.8209 8.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5671 2.6259 9.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2592 1.9980 10.0926 N 0 0 3 0 0 0 0 0 0 0 0 0 9.8155 0.9247 9.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0568 1.5274 8.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5934 0.4065 7.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8670 0.9836 5.9492 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 0.1795 4.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5103 -1.0250 5.0702 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6311 0.7605 3.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 2.1446 3.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7753 2.6792 2.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2537 1.8497 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4185 0.4679 1.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1083 -0.0719 2.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 -0.3954 0.8159 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7546 -0.4292 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5978 -1.3309 -0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 0.4670 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 -0.0737 0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 0.7535 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4019 2.1270 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6642 2.6779 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7714 1.8569 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 2.5660 0.3525 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 -1.4382 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -0.9527 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2159 -1.2812 -2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -0.8322 -3.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0614 -0.0623 -3.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4817 0.2618 -1.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7677 -0.1836 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8391 0.4241 -4.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4352 2.4225 11.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1923 1.8321 11.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3821 2.2510 12.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8025 3.2643 13.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0370 3.8578 13.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8544 3.4401 11.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3914 4.2881 8.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0261 3.4803 7.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7311 4.5455 9.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9592 2.9665 10.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2542 1.9013 9.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1588 0.2467 9.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6826 0.3748 8.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7135 2.2054 7.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1898 2.0773 8.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9368 -0.2715 7.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4605 -0.1434 6.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7491 1.9444 5.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 2.7918 4.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6420 3.7486 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2409 -1.1414 2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 -1.1429 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 0.3290 0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 2.7680 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 3.7488 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5436 -1.6674 1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2985 -2.3361 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 -1.8859 -2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5989 -1.0851 -4.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3676 0.8633 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0961 0.0697 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6010 -0.3104 -4.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 0.5604 -5.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3171 1.3740 -3.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8615 1.0438 10.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4174 1.7896 12.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1651 3.5931 14.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3624 4.6486 13.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8183 3.9043 11.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 51 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 13 25 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > ZINC03040376 $$$$ ZINC03040403 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 -5.9279 4.4075 15.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1551 3.7377 13.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1292 4.6066 12.7685 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 4.1596 11.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 4.9550 10.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7553 4.5043 9.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1492 3.2470 9.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2182 2.4484 10.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8754 2.9077 11.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 2.7592 8.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2398 1.9341 8.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6152 1.5049 7.2635 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0812 1.8252 6.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 1.3667 4.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 1.7090 3.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 2.5021 3.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 2.9504 4.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 2.6244 5.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8886 3.0663 7.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2219 1.2324 2.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 0.5465 2.5295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 1.5583 1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 1.5850 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 0.8246 -1.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 1.2850 -2.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 2.5007 -3.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 3.2585 -2.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 2.8008 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 1.5830 9.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8295 2.4988 10.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 2.1669 11.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 0.9265 12.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 0.0143 11.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 0.3377 9.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 0.6048 13.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5590 1.5895 14.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 1.0511 15.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 5.3432 15.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9482 4.6117 14.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9476 3.7447 15.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6445 2.8020 13.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 3.5336 14.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8842 5.9278 10.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 5.1230 8.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7542 1.4732 10.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9257 2.2921 12.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4616 0.7539 4.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4418 2.7574 2.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6057 3.5587 4.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 2.1056 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0153 -0.1273 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2130 0.6931 -3.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 2.8587 -4.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7979 4.2083 -3.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3927 3.3928 -1.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2813 3.4652 10.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 2.8736 12.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 -0.9493 11.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -0.3717 9.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 2.4953 14.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4974 1.8182 14.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 0.1452 16.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1988 0.8223 15.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 1.8021 16.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC03040403 $$$$ ZINC03040430 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 1.7814 11.7440 14.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 11.4272 12.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 10.2227 12.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 9.7979 11.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 8.6341 10.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4804 8.1996 9.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 8.9305 8.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 10.0966 8.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8352 10.5280 10.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 8.4672 7.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 9.4383 6.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 9.0138 4.8879 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 7.7005 4.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 7.2432 3.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1444 5.8822 3.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1620 4.9588 4.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 5.3821 5.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1568 6.7591 5.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 7.1748 6.9592 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 5.3970 1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 6.1918 0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 4.0734 1.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 3.5926 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 2.0857 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3778 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 -0.6794 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 0.0307 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 1.4125 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -2.0303 -0.0201 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1023 10.8892 6.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4083 11.3689 7.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 12.7199 7.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0649 13.6047 6.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 13.1312 5.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 11.7810 5.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0461 14.9360 7.2470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 15.3544 8.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4116 16.8754 8.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7335 11.8713 14.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2090 10.9236 14.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 12.6627 14.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9342 11.2999 12.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 12.2475 12.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 8.0690 11.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0453 7.2943 9.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3616 10.6621 8.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3599 11.4325 10.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 7.9490 2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 3.9004 3.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 4.6604 6.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 3.4392 2.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 3.9715 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 3.9457 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 1.9048 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.5570 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 -0.4950 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9666 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 10.6820 8.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 13.0915 8.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 13.8219 5.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 11.4136 4.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 15.0611 8.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 14.8831 9.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 17.1946 9.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 17.1687 8.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 17.3467 7.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC03040430 $$$$ ZINC03058642 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 1.8199 10.5178 -1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 9.7829 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6357 10.4028 0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7806 8.3168 -0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 7.6387 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5944 6.2761 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 5.5555 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8825 6.2317 -1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9070 7.5946 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 4.1927 -0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 3.5650 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 2.0980 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2921 1.4205 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 0.0448 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4558 -0.6727 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 -0.0177 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7141 1.3663 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9077 2.0108 0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -0.6838 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4887 -0.9931 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2769 -0.0865 -1.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6837 -0.3552 -3.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 -1.5423 -3.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 -2.4667 -3.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1108 -2.1783 -1.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 -3.7281 -3.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 -3.9929 -4.9928 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1340 -5.1647 -5.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1899 -5.6091 -5.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5601 -6.7835 -6.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -7.5391 -6.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 -7.0906 -6.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0764 -5.9189 -6.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0161 -8.8000 -7.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8193 -9.5036 -7.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4633 -9.2203 -7.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7170 -1.8094 -5.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 9.8576 -1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 11.1186 -0.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 11.1681 -1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 8.1945 1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2442 5.7534 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 5.6747 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2565 8.1163 -1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 4.1243 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6341 1.9752 0.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -1.7511 0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -0.5847 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2532 2.1566 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 -1.6133 0.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 -0.0574 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 0.8382 -1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 0.3587 -3.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -2.8835 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5096 -4.4365 -3.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9175 -5.0242 -4.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -7.1284 -5.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -7.6725 -7.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 -5.5733 -6.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 -8.5734 -6.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 -10.2175 -6.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 -9.2322 -8.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5622 -2.2760 -5.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M END > ZINC03058642 $$$$ ZINC03059758 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 -6.9634 -5.2855 5.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8051 -5.8909 4.1396 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7143 -6.9740 4.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0306 -5.5445 3.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9313 -6.2523 1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1383 -5.9111 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2697 -6.7028 1.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3788 -6.3868 0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3526 -5.2854 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2193 -4.4970 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1122 -4.8097 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6023 -5.3466 3.5047 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4009 -5.9088 3.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3155 -6.8678 4.4860 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1883 -5.3601 3.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9426 -5.9437 3.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -5.4367 2.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 -4.3321 1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 -3.7452 1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 -4.2571 2.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2891 -3.7852 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2305 -3.3096 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 -3.4983 -0.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7385 -4.4237 -0.6449 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1879 -2.6009 -1.8286 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 -1.5470 -1.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 -0.4687 -2.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2866 0.5717 -2.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5099 0.5425 -2.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -0.5285 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -1.5756 -1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2795 -2.6335 -0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 -2.7305 -2.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9812 -3.5743 -3.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4277 -4.8794 -3.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0906 -5.6534 -5.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3069 -5.1230 -6.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 -3.8184 -6.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2005 -3.0407 -4.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7682 -1.7634 -4.8340 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8583 -5.6905 6.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0903 -5.5323 6.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0542 -4.2024 5.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9335 -5.8715 3.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0715 -4.4665 3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0284 -5.9253 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8904 -7.3303 2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2885 -7.5659 1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2644 -7.0026 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2178 -5.0407 -1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1988 -3.6365 -1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2267 -4.1937 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6704 -4.5814 2.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -6.7955 4.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 -5.8880 2.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 -2.8903 1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 -3.8070 2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2227 -3.7634 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 -0.4446 -3.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0304 1.4105 -3.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2055 1.3587 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8007 -0.5486 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 -3.2052 -2.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6620 -1.7420 -3.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 -5.2947 -3.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -6.6731 -5.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0444 -5.7286 -6.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 -3.4043 -6.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 32 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 M END > ZINC03059758 $$$$ ZINC03061384 -OEChem-08230709463D 69 74 0 0 0 0 0 0 0999 V2000 -0.6069 0.5965 -8.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 -0.4124 -6.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -1.7397 -7.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -2.6651 -6.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8672 -2.2633 -4.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 -0.9363 -4.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0895 -0.0116 -5.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5902 -0.4985 -3.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 -0.2313 -2.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1761 1.0240 -2.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 2.0623 -3.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 3.3264 -3.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 3.5836 -2.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0273 2.5661 -2.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4993 1.2938 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 -0.0072 -1.5655 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -1.0865 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4818 -1.7480 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 -2.4809 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9221 -1.9553 0.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 -2.6408 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7057 -3.8614 2.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4090 -4.3842 2.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 -3.7038 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 -4.5981 2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -5.6591 3.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 -4.0949 2.7034 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1698 -4.8262 3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4712 -4.0432 3.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6060 -4.7955 3.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4523 -5.6412 3.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3498 -6.1362 4.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.0572 -6.7678 3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1019 -5.6010 5.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9987 -4.7377 5.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5170 -4.0477 6.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1205 -4.2147 7.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2092 -5.0647 7.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7008 -5.7556 6.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 -1.2227 -1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 -2.2450 -1.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5672 0.6605 -8.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 1.5720 -7.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1619 0.2866 -8.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0953 -2.0537 -8.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 -3.7021 -6.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 -2.9864 -4.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 1.0245 -5.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 -1.2873 -2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 0.4082 -3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6276 1.8752 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6840 4.1218 -3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6501 4.5762 -2.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0520 2.7626 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -1.7356 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 -1.0105 0.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 -2.2381 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 -5.3268 2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 -4.1081 1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 -3.2485 2.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2669 -5.8072 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9663 -4.9473 4.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3741 -3.0623 3.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6748 -3.9221 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4272 -5.8949 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6704 -3.3844 6.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7471 -3.6811 8.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6757 -5.1862 8.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5481 -6.4153 6.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 40 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 35 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 41 2 0 0 0 0 M END > ZINC03061384 $$$$ ZINC03063159 -OEChem-08230709463D 73 77 0 0 0 0 0 0 0999 V2000 6.5626 6.1231 4.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8799 6.3376 2.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8070 7.6072 2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 7.8049 1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 6.7322 0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7001 5.4621 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 5.2644 2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 3.8797 2.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 2.9288 1.9191 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 2.7230 2.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 3.6904 2.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3246 3.5300 3.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 2.4100 2.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 1.4384 1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 1.5933 1.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 0.3510 0.7831 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 1.2959 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4191 1.0682 -1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3975 1.9903 -1.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 3.3689 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1991 4.2246 -2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2405 3.7268 -2.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3502 2.3515 -3.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4411 1.4930 -2.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2242 4.6537 -3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1295 4.2216 -4.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1190 5.9792 -3.2144 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0954 6.8993 -3.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7503 8.3347 -3.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7548 9.2812 -4.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9002 9.6113 -3.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8274 10.4747 -3.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6043 11.0201 -5.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4486 10.6922 -5.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5260 9.8218 -5.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2253 11.2245 -7.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0182 10.8428 -7.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5130 11.8736 -5.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6758 12.1647 -4.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5027 2.3490 0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6634 2.6877 0.8504 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6340 6.0006 4.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3866 6.9855 4.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1608 5.2279 4.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2395 8.4451 2.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 8.7973 0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 6.8867 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2675 4.6242 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9290 3.8691 3.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4623 3.5964 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1806 4.5715 3.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 4.2866 3.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 2.2936 2.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 0.5608 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 0.2086 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 3.7539 -0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 5.2869 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1549 1.9685 -3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5263 0.4310 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3967 6.3239 -2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0930 6.6506 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0703 6.8102 -4.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7527 8.5834 -3.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7754 8.4238 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0732 9.1904 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7236 10.7275 -3.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6281 9.5659 -5.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9642 11.3371 -8.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0076 9.7621 -7.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1619 11.1381 -7.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3160 12.8559 -5.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3765 12.6183 -3.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2217 11.2420 -4.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 40 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 41 2 0 0 0 0 M END > ZINC03063159 $$$$ ZINC03063832 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 -3.7217 3.5011 2.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 2.2341 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8356 1.9355 0.1908 N 0 0 3 0 0 0 0 0 0 0 0 0 -2.6522 1.0818 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 1.9476 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2082 1.0939 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 1.6428 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 2.8462 0.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2145 0.7834 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0661 -0.6013 -0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 -1.3969 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 -0.8269 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5948 0.5600 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 1.3538 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -1.6819 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 -2.8683 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6867 -3.2539 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1034 -2.3915 1.7478 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 -4.5412 1.3505 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 -5.6325 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 -6.8435 0.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6980 -7.9533 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8534 -7.8825 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5484 -6.6909 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0870 -5.5723 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 -4.0526 -0.2166 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4901 -4.8308 2.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 -5.4505 3.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3170 -6.8262 3.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -7.3945 4.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6392 -6.5873 5.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 -5.2121 5.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 -4.6437 4.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8089 -3.1442 4.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 2.4649 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 2.1875 -2.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5320 2.7086 -3.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 3.5143 -3.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1650 3.7967 -1.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5661 3.2746 -0.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 3.3472 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9230 4.3355 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1273 3.7232 3.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4571 2.3880 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 1.3996 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6938 0.5457 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 0.3657 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3500 2.4837 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 2.6637 -0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 0.1339 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0796 -1.0408 -0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 -2.4657 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5808 1.0007 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 2.4228 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 -1.3663 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3302 -6.9126 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 -8.8852 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2110 -8.7557 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4508 -6.6315 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -3.9052 2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -5.5237 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8278 -7.4567 2.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -8.4691 4.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1827 -7.0314 6.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0592 -4.5816 6.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8739 -2.7844 4.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 -2.6927 4.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8536 -2.8711 3.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 1.5619 -2.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 2.4900 -4.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1189 3.9242 -4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0377 4.4261 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 3.4958 0.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 50 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 2 0 0 0 0 15 55 1 0 0 0 0 16 26 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 39 2 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 M END > ZINC03063832 $$$$ ZINC03064308 -OEChem-08230709463D 70 74 0 0 0 0 0 0 0999 V2000 13.6839 13.3359 -4.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4585 13.1246 -5.3547 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6021 12.2035 -4.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9351 11.5172 -3.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0653 10.5801 -3.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8617 10.3239 -3.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5265 11.0036 -4.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3955 11.9484 -5.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3453 10.7473 -5.5695 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0658 11.4841 -6.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9152 9.3010 -3.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1436 7.9531 -3.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2235 6.9587 -3.3421 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2442 5.6908 -3.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0265 5.3722 -4.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3173 4.6891 -3.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3393 3.3735 -3.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4832 2.4457 -3.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5817 2.8120 -2.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5568 4.1318 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 5.0561 -2.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 1.8155 -1.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 1.8262 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0939 2.7029 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2350 3.0472 0.4108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 3.1174 1.7763 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1835 2.8920 2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 3.7286 3.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3041 3.5450 3.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5386 2.5310 2.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0909 1.6887 2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 1.8679 1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 0.7915 0.3960 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 3.8897 2.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8682 2.9745 3.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2682 2.9320 5.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 2.0884 5.9979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8633 1.2947 5.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4683 1.3398 4.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9711 2.1803 3.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5620 2.2255 2.2984 F 0 0 0 0 0 0 0 0 0 0 0 0 14.2733 14.0939 -5.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4671 13.6721 -3.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2461 12.4029 -4.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8751 11.7157 -3.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3265 10.0465 -2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1347 12.4811 -6.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0946 11.1839 -7.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0522 12.5502 -6.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8374 11.2803 -7.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8874 9.6238 -3.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0958 9.1986 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1714 7.6303 -3.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9630 8.0555 -4.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5993 7.2129 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 3.0914 -4.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 1.4298 -3.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8596 4.4165 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4020 6.0724 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2112 1.0738 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1970 4.5260 3.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8729 4.2000 4.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 2.3960 3.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4979 0.8940 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1540 4.3476 2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7194 4.6682 3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4106 3.5547 5.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 2.0526 6.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2507 0.6390 6.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3288 0.7200 4.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 55 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 22 60 1 0 0 0 0 23 33 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 39 2 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 M END > ZINC03064308 $$$$ ZINC03064420 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 14.5320 14.3380 -5.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7167 13.2610 -4.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4443 13.1235 -5.3712 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5917 12.2013 -4.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3396 12.0153 -5.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4750 11.0769 -4.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8565 10.3234 -3.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1016 10.5109 -3.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9721 11.4440 -3.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9112 9.3004 -3.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1397 7.9521 -3.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2208 6.9577 -3.3471 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2418 5.6893 -3.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0234 5.3705 -4.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3161 4.6876 -3.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3385 3.3716 -3.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4825 2.4440 -3.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5812 2.8109 -2.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5563 4.1309 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4170 5.0551 -2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6597 1.8146 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 1.8262 -0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0939 2.7036 0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2351 3.0476 0.4105 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 3.1191 1.7759 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 2.8940 2.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 3.7311 3.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3043 3.5479 3.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 2.5341 2.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 1.6913 2.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 1.8699 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 0.7928 0.3967 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3261 3.8920 2.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8683 2.9777 3.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2683 2.9362 5.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7619 2.0934 5.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8633 1.2994 5.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4682 1.3434 4.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9711 2.1832 3.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5620 2.2273 2.2988 F 0 0 0 0 0 0 0 0 0 0 0 0 15.5026 14.4429 -4.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6754 14.0506 -6.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9989 15.2877 -5.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5733 13.5484 -3.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2498 12.3114 -4.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0410 12.6038 -6.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5003 10.9314 -5.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3954 9.9244 -2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9463 11.5870 -3.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8830 9.6225 -3.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0930 9.1991 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1679 7.6301 -3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9579 8.0535 -4.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5972 7.2120 -2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0335 3.0890 -4.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5002 1.4278 -3.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8593 4.4160 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4008 6.0717 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 1.0724 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 4.5286 3.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 4.2031 4.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4863 2.3996 3.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 0.8966 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1541 4.3494 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7196 4.6710 3.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4107 3.5592 5.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2897 2.0584 6.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2506 0.6443 6.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3287 0.7234 4.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 54 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 32 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 33 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 M END > ZINC03064420 $$$$ ZINC03065443 -OEChem-08230709463D 72 76 0 0 0 0 0 0 0999 V2000 -16.0454 10.4530 8.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9625 10.0989 7.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8223 9.5690 8.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7627 9.2017 7.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6226 8.6795 8.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5470 8.3065 7.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6059 8.4533 6.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7387 8.9788 5.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8192 9.3480 6.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4310 8.0456 5.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5806 6.5782 4.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4384 6.1819 3.9319 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.3558 4.9239 3.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2294 4.1179 3.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2059 4.5249 2.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2025 5.4533 2.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1322 5.0755 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 3.7787 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0433 2.8365 1.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1225 3.2223 2.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 1.5284 0.8772 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 0.8687 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 -0.3072 0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6128 1.5561 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4398 0.8883 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 1.5831 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 2.6168 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 3.2667 -0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2214 2.8954 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1744 1.8706 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0112 1.2107 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 3.3062 0.0618 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.2698 0.7984 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0106 1.1311 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7350 0.4368 -1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4148 0.7416 -2.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3702 1.7409 -2.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6457 2.4350 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9695 2.1265 -0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6875 3.5239 -1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9151 10.8572 8.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3338 9.5567 9.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6588 11.1972 9.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6742 10.9952 7.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3491 9.3547 6.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5760 8.5650 9.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6594 7.8996 7.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7804 9.0969 4.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7056 9.7543 5.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5093 8.1731 5.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3962 8.6686 4.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5022 6.4507 4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6153 5.9552 5.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7416 6.8249 3.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2665 6.4613 2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3549 5.7891 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9009 2.5101 2.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4373 -0.1545 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 2.9079 -1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 4.0679 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1532 3.4084 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 1.5868 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 0.4114 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0737 -0.2733 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8747 1.0862 1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9889 -0.3441 -1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1998 0.1990 -3.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9016 1.9789 -3.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1879 2.6658 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6606 3.0959 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4273 4.2765 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7282 3.9868 -2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 54 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 32 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > ZINC03065443 $$$$ ZINC03089513 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 6.7864 3.4828 -5.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 2.2836 -4.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7577 2.7737 -3.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7200 1.3627 -3.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5336 0.0555 -4.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7243 -0.7912 -3.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 -0.3284 -2.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2824 0.9867 -1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0972 1.8266 -2.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -1.1820 -1.6237 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0870 -1.7730 -2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9344 -0.8082 -2.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0919 0.2675 -1.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 -1.1404 -2.6340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 -0.2435 -2.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 -0.5634 -3.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 0.3804 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4543 1.6177 -2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5100 2.4987 -2.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7518 2.1544 -2.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 0.9233 -3.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 0.0381 -3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 3.0240 -2.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 4.2724 -1.9705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7934 5.0997 -1.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0628 5.9652 -3.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2206 6.7201 -2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1045 6.6176 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8315 5.7553 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6761 4.9968 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5557 7.5702 -1.9165 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 -1.5259 -0.0476 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0568 -1.3572 0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9989 -2.7480 0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9009 -0.2822 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 -0.4131 1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 0.5628 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7224 1.6697 2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0419 1.8005 2.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 0.8248 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4259 4.1488 -5.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 3.1336 -5.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 4.0201 -4.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0047 1.7463 -5.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3403 1.9195 -3.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3973 3.4398 -4.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3572 3.3111 -2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0218 -0.3037 -5.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5795 -1.8121 -3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7927 1.3510 -1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 2.8481 -2.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2879 -1.9834 -3.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -2.7001 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6025 -2.0005 -3.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6447 -1.5210 -3.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 1.8847 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3724 3.4570 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9019 0.6596 -3.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0262 -0.9188 -3.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2072 4.0910 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 4.8076 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3706 6.0484 -3.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4332 7.3930 -3.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5212 5.6747 -0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4631 4.3235 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -1.2777 1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9614 0.4607 2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 2.4346 3.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6123 2.6654 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6617 0.9272 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > ZINC03089513 $$$$ ZINC03112772 -OEChem-08230709463D 66 69 0 0 0 0 0 0 0999 V2000 3.3362 20.7678 -2.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5273 20.0173 -2.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1577 18.5452 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2702 17.8443 -1.5025 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 16.5171 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1506 15.7770 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9907 14.4307 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7744 13.8078 -0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 14.5566 -1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8975 15.9034 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 12.3711 -0.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3602 11.8701 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 10.4384 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1546 9.7015 -0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 9.9406 0.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7772 8.5614 0.3686 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4918 8.0344 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5604 8.8515 0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2958 6.5683 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 5.7126 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 4.3648 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 3.8081 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 2.4165 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4704 1.9073 0.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 2.7457 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 4.0985 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1600 4.6614 0.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 6.0518 0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 12.7164 -0.3404 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2486 12.4826 -1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2684 11.4831 -1.9074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 13.4414 -1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 14.5871 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9430 15.4808 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9660 15.2377 -1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9465 14.1012 -2.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 13.2023 -2.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 21.8165 -2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 20.3287 -3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4831 20.6928 -2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7860 20.4564 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 20.0923 -2.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8990 18.1061 -3.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 18.4703 -1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0886 16.2586 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8024 13.8564 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 14.0799 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 16.4829 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 11.7149 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 10.5373 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 7.9729 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4273 9.9151 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 8.4494 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 6.1326 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1200 3.7202 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6367 1.7538 0.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 0.8372 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 2.3157 1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3119 4.7363 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 6.7134 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 13.4713 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8965 14.7755 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 16.3698 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 15.9381 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 13.9176 -3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8915 12.3153 -2.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC03112772 $$$$ ZINC03114356 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 9.9817 -15.1445 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9479 -13.6402 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7364 -12.9818 -0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7030 -11.6035 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8858 -10.8788 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0997 -11.5416 -0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1281 -12.9208 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4466 -13.6415 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8553 -9.5223 -0.6775 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5699 -8.9072 -0.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7334 -7.4109 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8419 -6.9194 -0.5344 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6481 -6.6187 -0.3928 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8002 -5.2276 -0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7551 -4.4647 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9151 -3.0009 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1913 -2.4329 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3390 -1.0639 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2224 -0.2463 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9471 -0.8059 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 -2.1783 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 -0.0021 0.1274 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 0.4931 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 0.2917 -2.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 1.2809 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 1.7957 -2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4016 2.5302 -2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7556 2.7572 -0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 2.2501 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 1.5139 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3733 1.1031 0.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4229 1.6599 1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2418 0.9742 2.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6974 3.1040 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9117 3.8939 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1613 5.2431 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2120 5.8117 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0063 5.0337 2.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 3.6844 2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0483 -15.5632 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0724 -15.5019 -1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8490 -15.4564 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8157 -13.5460 -0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -11.0900 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0220 -10.9800 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8233 -13.8713 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3071 -14.5673 -1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1630 -13.0071 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0711 -9.2623 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9699 -9.1653 -1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7618 -7.0117 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 -4.9023 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0618 -3.0666 -0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3259 -0.6264 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8034 -2.6132 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0722 1.6195 -3.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9912 2.9292 -3.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 3.3367 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7655 2.4310 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8453 1.1186 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8772 3.4504 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3228 5.8561 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4127 6.8676 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0466 5.4840 3.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5895 3.0783 3.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03114356 $$$$ ZINC03115612 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 0.1024 1.0984 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 1.5820 1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6888 3.0101 1.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3183 3.6052 2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 2.8317 3.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5199 3.4465 4.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6007 4.8404 4.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0440 5.6053 3.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3981 4.9946 2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 5.7536 1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5641 5.9085 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 5.4643 0.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9791 6.6184 -0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 7.1353 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8576 7.7929 -1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1172 7.9502 -3.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1685 7.4452 -3.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7207 6.7808 -2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7033 8.6616 -4.1892 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0542 8.8013 -5.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 9.1073 -4.1212 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.1142 2.6268 5.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7136 3.1996 6.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2783 2.4206 7.5025 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9008 3.0154 8.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 4.2253 8.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5083 2.1774 9.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1379 3.0783 10.6659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4390 3.4398 11.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0044 4.2718 12.7408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2720 4.7478 12.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0241 4.3966 11.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 3.5542 10.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2011 3.1996 9.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4685 3.6747 9.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0344 4.5066 10.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3359 4.8679 11.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1401 0.0090 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 1.4971 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 1.4445 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 1.1833 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1156 1.2359 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 1.7547 3.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 5.3184 5.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 6.6825 3.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 7.0171 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 8.1896 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 7.5718 -4.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 6.3867 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 1.5496 5.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2213 1.4531 7.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2696 1.5223 9.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7310 1.5749 10.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 3.0759 11.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4283 4.5435 13.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6971 5.3922 13.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7754 2.5565 8.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0445 3.4035 8.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0422 4.8701 10.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7870 5.5138 12.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 37 2 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03115612 $$$$ ZINC03142071 -OEChem-08230709463D 73 76 0 0 0 0 0 0 0999 V2000 3.3481 -3.8286 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -3.2691 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8446 -3.6104 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 -3.8878 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 -1.7496 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8045 -1.4108 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0787 -1.7862 1.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -2.1962 -1.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6467 0.0662 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3845 0.6089 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2371 1.9626 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3570 2.7778 -0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 2.2309 -0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 0.8765 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 4.1097 -1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4113 4.8878 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0587 6.3301 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 6.6593 -1.5905 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0343 7.2541 -1.5795 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 8.5949 -1.8197 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 9.4848 -1.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3011 10.8957 -2.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 11.2762 -2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6457 12.5970 -2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6528 13.5477 -2.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9839 13.1730 -2.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3110 11.8555 -2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3350 14.8478 -2.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 15.3429 -4.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 14.6089 -4.9594 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 16.7752 -4.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9209 17.6200 -3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7359 18.9587 -3.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 19.4718 -4.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 18.6327 -5.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7473 17.2907 -5.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 19.3740 -7.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 20.5843 -6.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 20.7349 -5.4172 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9655 -3.2373 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6864 -4.8647 -1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 -3.7823 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9288 -3.2118 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9697 -4.6929 0.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6174 -3.1696 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 -3.7934 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 -4.9421 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 -3.3687 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8339 -1.3404 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 -1.3176 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2943 -1.0566 1.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6353 -2.7763 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7893 -1.7932 1.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 -2.1071 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -3.2460 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -1.7949 -1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -0.0261 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7488 2.3853 -0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 2.8634 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 0.4503 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 4.8090 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0403 4.5170 -2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 6.9909 -1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 9.1917 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1802 10.5370 -2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6120 12.8928 -2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 13.9155 -2.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3462 11.5651 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6737 17.2239 -2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 19.6106 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 16.6406 -6.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 20.4769 -7.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 21.4316 -7.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 57 1 0 0 0 0 11 12 1 0 0 0 0 11 58 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 59 1 0 0 0 0 14 60 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 63 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 64 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 65 1 0 0 0 0 24 25 1 0 0 0 0 24 66 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 39 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > ZINC03142071 $$$$ ZINC03142667 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 4.0303 -11.8621 -9.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 -11.1094 -8.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7768 -10.0920 -7.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 -9.3253 -6.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6887 -8.3195 -5.9065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9609 -7.5400 -5.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -7.7635 -4.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -8.7735 -5.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 -9.5488 -6.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8849 -6.9962 -4.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5768 -5.7279 -4.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 -4.8741 -3.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3718 -3.5796 -3.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -3.1449 -5.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5840 -3.9968 -6.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 -5.2864 -5.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9267 -3.5296 -7.4044 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4842 -4.2814 -8.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6513 -2.3933 -7.7457 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0127 -2.7155 -2.9871 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8682 -2.8913 -1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 -3.7311 -1.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6450 -2.0665 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8916 -2.3541 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2424 -1.3449 0.6148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -0.3884 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2472 -0.7765 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 -0.0506 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0306 1.3425 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 2.0128 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 1.3049 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 -0.0776 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -0.7586 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4437 -1.2666 1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1480 -0.0709 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3342 0.0019 2.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8155 -1.1116 2.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1139 -2.3025 2.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9296 -2.3831 1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 -3.5816 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -12.6382 -9.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -11.1653 -9.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 -12.3190 -8.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 -11.8062 -7.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2767 -10.6525 -8.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7471 -8.1456 -6.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4501 -6.7564 -4.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 -8.9506 -5.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2119 -10.3319 -7.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3080 -5.2157 -2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 -2.1390 -5.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -5.9516 -6.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 -1.9896 -3.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 1.8961 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2226 3.0922 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3083 1.8337 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2993 -0.6251 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 -1.8380 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 0.8004 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8843 0.9306 2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7413 -1.0511 3.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4924 -3.1705 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 -3.3134 1.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4097 -4.3919 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7690 -3.3592 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 -3.8815 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC03142667 $$$$ ZINC03143254 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 -4.3851 0.6401 3.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7927 0.1386 3.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5424 0.5830 4.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8323 0.1193 5.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3776 -0.7863 4.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6348 -1.2309 3.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3391 -0.7672 2.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5837 -1.2160 1.7971 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0757 -0.3295 0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2325 0.8598 1.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 -0.8159 -0.2870 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4455 -1.3898 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -1.6908 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9253 -3.0373 -1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 -3.8408 -2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8461 -3.2957 -2.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1241 -1.9481 -2.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3045 -1.1457 -1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7239 -4.1550 -3.4962 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.6913 -3.6747 -4.0593 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4790 -5.3424 -3.6126 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.8682 0.3329 -1.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 1.3163 -1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5612 0.4851 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 -0.3717 -1.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0988 1.6949 -2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7263 2.1242 -3.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 3.2770 -3.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 3.9664 -3.4337 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5915 3.6054 -2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 2.4529 -1.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3139 2.0821 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7382 2.8331 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 3.9669 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.3558 -1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9371 3.7302 -5.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0177 3.0122 -5.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6465 3.4417 -6.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1992 4.5757 -7.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 5.2892 -6.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 4.8725 -5.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2298 -2.2178 2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 1.6009 3.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 0.7597 4.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 -0.0777 2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1194 1.2902 5.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4149 0.4649 5.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3853 -1.1465 4.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4257 -2.1652 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 -3.4623 -0.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5305 -4.8936 -2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9818 -1.5222 -3.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5217 -0.0928 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1613 1.0543 -2.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7092 1.3200 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 2.3063 -1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 1.5734 -3.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.2056 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 2.5455 0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9791 4.5460 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 5.2372 -2.3788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3649 2.1242 -5.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4866 2.8888 -7.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6915 4.9056 -8.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 6.1739 -7.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 5.4305 -5.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0134 -3.2323 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3091 -2.0737 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7972 -2.0611 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 36 1 0 0 0 0 29 30 2 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03143254 $$$$ ZINC03143485 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 2.3117 5.7449 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 4.2411 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4644 3.5278 -0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 2.1482 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2314 1.4789 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0429 2.1917 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0706 3.5763 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1466 1.5353 -0.2935 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 0.1098 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 -0.4393 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4500 0.3159 -0.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7040 -1.7694 -0.1015 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 -2.2799 -0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2029 -3.5608 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 -4.0979 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6688 -3.2290 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9517 -3.7334 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1616 -5.1027 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0764 -5.9748 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7868 -5.4762 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2856 -7.3158 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5654 -7.9620 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 -7.3651 -1.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9170 -9.3965 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9548 -10.0870 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2895 -11.4251 0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5758 -12.0859 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5347 -11.4091 -2.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2076 -10.0694 -2.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4284 -5.5944 0.0834 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9755 -5.8253 1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3089 -5.6824 2.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3857 -6.2524 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1564 -6.4121 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4712 -6.8162 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0301 -7.0521 1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2737 -6.8907 2.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9560 -6.4926 2.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 6.1707 0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2127 6.0581 -1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 6.0936 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 4.0494 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 1.5935 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 0.4014 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1465 4.1338 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -0.2900 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4201 -0.1805 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9461 -2.3733 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 -4.2331 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5085 -2.1627 -0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7955 -3.0610 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9448 -6.1509 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7271 -9.5735 1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3237 -11.9592 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8329 -13.1347 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7597 -11.9308 -2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1759 -9.5423 -3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7227 -6.2239 -0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0672 -6.9440 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0613 -7.3639 1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7159 -7.0771 3.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3668 -6.3666 3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC03143485 $$$$ ZINC03143508 -OEChem-08230709463D 68 71 0 0 0 0 0 0 0999 V2000 -13.1307 -3.5278 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8393 -2.0699 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8490 -1.1338 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5824 0.2037 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3051 0.6082 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2934 -0.3243 -0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5572 -1.6666 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5623 -2.5853 -0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2670 -2.0982 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3005 -3.2518 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6832 -4.3801 -0.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0108 -3.0297 0.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0926 -4.0853 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7842 -3.8592 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8729 -4.9060 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2707 -6.1802 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5780 -6.4056 0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4898 -5.3577 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0820 -8.0219 1.0055 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3920 -8.2154 2.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7494 -7.1479 3.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 -7.3016 4.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3084 -8.5194 5.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9422 -9.5857 4.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4840 -9.4377 3.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 -7.3179 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 -4.6777 -0.6829 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 -3.6243 -1.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1615 -2.9292 -1.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -3.3102 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7888 -2.1571 -2.6609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4383 -1.7371 -3.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5758 -2.4210 -2.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 -1.9923 -3.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 -0.8824 -3.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 -0.1993 -4.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -0.6241 -3.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 0.1173 -4.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4285 -4.0017 -0.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9379 -3.6192 -2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2366 -4.0168 -1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8475 -1.4473 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3730 0.9338 -1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0994 1.6536 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2971 -0.0084 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3195 -1.6016 0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9256 -1.3887 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7191 -2.1380 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 -2.8687 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5077 -5.5336 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 -6.1980 2.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 -6.4712 4.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8855 -8.6380 6.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0137 -10.5351 5.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9785 -10.2708 2.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 -7.3855 1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 -8.2510 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 -7.1399 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 -5.2776 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3915 -4.1590 -2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 -3.1138 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -3.2880 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7074 -2.5245 -2.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9116 -0.5488 -4.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8967 0.6672 -4.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 0.9000 -3.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 0.5658 -5.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -0.5775 -4.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > ZINC03143508 $$$$ ZINC03143749 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 2.5480 -2.8058 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -2.0664 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -0.6893 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 -0.7225 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1748 -2.0989 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -2.7752 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 -4.1326 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -4.7986 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4667 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 2.1031 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 3.4715 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 4.1799 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3508 5.5591 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2127 6.2407 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0553 5.5453 -0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 4.1660 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2370 8.0025 0.0528 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 8.4233 0.5411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7390 8.4090 -1.2129 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 8.5002 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7463 8.6932 0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6861 9.0773 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3035 9.2824 3.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 9.0912 3.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0432 8.7016 2.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2297 9.6685 4.0646 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0821 10.6139 3.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0771 11.0288 4.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9935 12.0426 4.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9236 12.4262 5.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9547 11.8116 6.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0557 10.8089 6.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1169 10.4061 6.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2368 9.4170 6.3381 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1619 13.7973 5.0239 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 -2.9897 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4229 -3.7568 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2964 -2.2059 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 -0.1393 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1427 -0.1980 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1010 -2.6543 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 -4.5086 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 -5.8772 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -4.5182 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9100 2.0193 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 3.6491 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 6.1082 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 6.0836 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 3.6245 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 8.5385 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7147 9.2230 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 9.2477 4.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0128 8.5530 2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0572 11.0924 2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9723 12.5241 3.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6868 12.1185 7.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0868 10.3352 7.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4147 9.7301 6.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC03143749 $$$$ ZINC03166113 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 -1.0420 -0.2503 -1.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 0.2758 -1.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 1.4987 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 2.1761 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2393 3.4248 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3346 4.3958 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6780 4.4176 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 5.5057 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 6.5733 0.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 6.5620 1.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7727 5.4743 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 5.2062 1.0719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 4.0035 0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 3.3162 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 2.0721 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3983 1.3845 -0.0562 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5556 2.0669 -0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5466 3.2798 -0.1652 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8610 1.3229 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0117 2.3256 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3370 1.5703 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4876 2.5730 -0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7930 1.8290 -0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8021 0.6161 -0.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9503 2.5114 -0.8358 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1499 1.8246 -1.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1270 0.5824 -1.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3131 -0.1024 -1.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5268 0.4729 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5457 1.7195 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3603 2.3942 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3728 3.6127 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6473 4.1348 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5729 -0.4960 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9583 -0.5185 -1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6685 -1.6036 -2.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0042 -2.6670 -2.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6309 -2.6548 -2.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8981 -1.5701 -2.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5738 -1.3013 -2.4718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 -1.2280 -2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 -0.3499 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 0.4259 -2.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0187 1.7364 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1088 3.5856 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5010 5.5260 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5216 7.4222 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 7.3996 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9672 3.7528 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4104 0.4172 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0037 0.6989 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 0.6945 -1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8690 2.9496 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 2.9540 0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4796 0.9463 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3186 0.9419 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3449 3.1970 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5060 3.2014 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9524 3.4781 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1857 0.1471 -1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4838 2.1579 -0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2758 4.2404 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5150 5.1093 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1234 3.4530 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4757 0.3102 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7443 -1.6244 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5673 -3.5130 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1242 -3.4893 -3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 15 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 40 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 M END > ZINC03166113 $$$$ ZINC03169314 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 4.7897 -4.8104 0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 -4.0216 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 -2.6437 -0.4428 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 -1.8330 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9724 -2.2873 -2.6133 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7802 -0.4058 -1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8258 0.5279 -1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5173 1.8282 -1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 1.8193 -0.7788 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5046 0.0614 -0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 -0.6339 -0.7418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -0.0002 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 -0.7454 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0245 -2.2089 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1622 -2.9403 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 -4.3030 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1018 -4.9769 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 -4.2950 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -2.8905 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 -2.1530 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4337 -0.7946 -0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 -0.0761 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 1.2792 -0.2669 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 1.9327 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2368 1.3098 -2.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 3.4078 -1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1115 4.0570 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 5.4362 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 6.1806 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 5.5540 -2.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0471 4.1652 -2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 3.4902 -2.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 2.2903 -2.8541 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4385 3.0060 -1.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8850 2.4906 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9996 1.3595 -2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 0.1244 -1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5833 -4.3658 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8534 -4.7827 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0448 -5.8448 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8386 -4.4662 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 -4.0493 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 1.0723 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -2.4288 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0308 -4.8666 -0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 -6.0565 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2111 -4.8310 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 -2.6731 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3661 -0.2571 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3968 3.4827 -0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2418 5.9363 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 7.2580 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 6.1415 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 3.6462 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2473 3.5701 -2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1418 2.1137 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5634 3.2999 -1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0503 1.1105 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5677 1.6857 -3.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7566 -0.2782 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2237 -0.6318 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9317 4.2060 -3.7650 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 37 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03169314 $$$$ ZINC03186153 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 0.5777 -3.6739 4.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 -2.2120 5.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 -1.8312 6.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 -0.4901 6.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1095 0.4744 5.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 0.1005 4.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 -1.2460 4.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -1.6281 3.0932 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 -0.7884 2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5553 0.2585 3.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8682 -1.1383 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -1.8574 1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6175 -2.1767 0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 -1.8383 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8763 -1.1079 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 -0.7513 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 0.0112 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -0.6616 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 0.0552 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 1.4389 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1851 2.1128 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0026 1.4075 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5179 2.2547 0.0325 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -0.7391 -2.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -0.4465 -3.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 -2.3021 -2.6481 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3169 -3.1746 -1.9791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 -3.6757 -3.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8448 -3.4647 -4.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3003 -4.3565 -2.8535 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0753 -4.8088 -3.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2961 -5.5486 -3.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2408 -6.9147 -3.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3593 -7.5926 -2.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5360 -6.9058 -2.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5929 -5.5406 -2.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4729 -4.8620 -3.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 -2.2752 2.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 -4.0324 4.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 -4.2393 5.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 -3.8076 4.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7965 -2.5819 6.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -0.1950 7.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2463 1.5211 5.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0864 0.8541 3.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2095 -2.4975 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -1.7413 -0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -0.4646 -0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 1.9949 0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 3.1927 0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9816 -4.0187 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8987 -2.4933 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3832 -3.9484 -4.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4661 -5.4738 -4.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3227 -7.4519 -3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3150 -8.6592 -2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4109 -7.4360 -2.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5122 -5.0041 -2.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5173 -3.7953 -3.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 -1.4954 2.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 -3.2031 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 -2.4293 3.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 24 25 3 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC03186153 $$$$ ZINC03211116 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 4.0914 6.3014 2.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 6.0541 2.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4138 4.5665 2.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 4.3297 1.5957 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1231 4.5189 2.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 3.2429 3.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7931 3.4405 3.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 3.8481 0.0113 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3696 4.2803 -0.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 4.2335 -0.5259 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 2.0864 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3753 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 -0.6823 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4159 0.0413 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 1.4204 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2498 -2.1600 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -2.7875 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 -2.8118 -0.0367 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 -4.1999 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 -5.0157 -0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3341 -6.3309 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 -6.8537 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 -5.3566 -0.0308 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5145 -7.2273 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 -8.6113 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -9.4440 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 -8.9037 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8973 -7.5201 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 -6.6870 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9031 -9.8005 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1892 -9.2634 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2846 -10.1028 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1079 -11.4747 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8338 -12.0134 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7311 -11.1837 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3409 7.3612 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 6.0004 3.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 5.7189 2.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 6.3551 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9770 6.6366 2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 4.2655 3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 3.9840 1.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 5.3495 3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 4.7379 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 2.4122 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 3.0239 3.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6959 4.2712 4.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 3.6596 3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 2.5315 4.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9598 1.9013 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5580 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -0.4774 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3058 1.9814 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2601 -2.3112 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7509 -7.8854 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 -9.0298 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 -10.5155 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8930 -7.1019 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9363 -5.6156 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3283 -8.1923 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2817 -9.6877 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9680 -12.1278 -0.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7018 -13.0853 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7369 -11.6053 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > ZINC03211116 $$$$ ZINC03230186 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 1.2636 2.0215 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 1.3573 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 -0.0025 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2217 -0.6792 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2381 -2.0735 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0379 -2.7834 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 -2.1036 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -0.7125 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3669 -0.0459 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 0.2869 -1.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3378 -2.7956 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 -4.2217 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5297 -2.7999 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5173 -4.2032 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7202 -4.8947 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9507 -4.1024 -0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2109 -4.7096 -0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3323 -3.9339 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2388 -2.5441 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 -1.9214 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8492 -2.6888 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6488 -2.1063 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 -6.3724 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8187 -6.9526 -0.2043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -7.0766 0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -8.4771 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 -9.1552 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 -10.6294 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 -11.2988 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -12.6779 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -13.4014 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4467 -12.7454 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4036 -11.3614 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 -13.4621 0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6030 -14.8142 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -15.6106 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8196 -16.9846 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -17.5670 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0854 -16.7760 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1848 -15.4012 1.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 3.1002 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8327 1.7248 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 1.7461 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -0.1278 0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 -3.8633 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2668 0.9254 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 -0.6259 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8901 0.8149 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2514 -4.6486 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7218 -4.5418 -0.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7043 -4.5625 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 -4.7399 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2951 -5.7862 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3051 -4.4028 -0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 -1.9509 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9740 -0.8429 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7675 -6.6138 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -8.6399 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -10.7370 -0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7769 -13.1943 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 -14.4809 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5414 -10.8500 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2560 -15.1564 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 -17.6047 -1.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 -18.6417 0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2400 -17.2334 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 -14.7839 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC03230186 $$$$ ZINC03236779 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 -4.1429 4.5062 4.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0594 4.8677 3.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4961 4.3729 2.0932 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1913 4.6110 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3819 5.3079 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0985 5.5475 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5987 5.0818 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 4.3917 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6982 4.1556 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 3.4746 -0.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 4.2008 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4702 5.4095 -0.5963 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 3.5293 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9837 2.1638 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2525 1.5348 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 2.2177 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3593 3.5993 -0.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1202 4.2841 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0807 5.6607 -1.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 6.3265 -1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4554 5.6562 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5298 4.3180 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7346 3.7641 -3.0980 Br 0 0 0 0 0 0 0 0 0 0 0 0 -8.3649 6.2822 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3475 6.0189 -1.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1968 4.9244 -1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0772 4.0561 -2.7004 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5518 6.8621 -1.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6798 7.7919 -0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5131 6.6044 -2.0315 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.7063 7.3341 -2.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3645 7.6198 -3.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5463 8.3363 -3.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0757 8.7822 -1.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4197 8.5053 -0.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2293 7.7773 -0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9838 8.9819 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4112 8.7401 1.5271 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0416 3.4226 4.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1617 4.9548 4.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 4.8837 5.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1608 5.9513 3.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 4.4191 3.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7622 5.6644 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 5.2644 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 1.5877 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 0.4731 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3374 1.6920 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 6.1919 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 7.3884 -1.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 6.2063 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4829 3.8114 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5282 7.0304 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3776 5.9130 -2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9531 7.2770 -4.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0552 8.5515 -4.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9971 9.3457 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7175 7.5597 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1331 9.6845 0.4928 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 3 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 58 1 0 0 0 0 37 38 2 0 0 0 0 37 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03236779 $$$$ ZINC03238826 -OEChem-08230709463D 73 77 0 0 0 0 0 0 0999 V2000 -6.8914 3.9022 8.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1715 3.8320 6.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9274 4.6780 5.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9789 6.1313 6.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3518 4.1410 5.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2183 4.6088 4.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7209 5.2994 3.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0726 5.2380 2.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 4.4822 1.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 3.7852 2.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0662 3.8553 4.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2768 4.4202 0.7056 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2189 3.5743 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4167 2.2027 0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 1.3431 0.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 1.8513 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8662 3.2241 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9417 4.0827 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0258 0.9795 0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 -0.2074 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 -0.5506 -0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 -1.1081 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 -2.3170 -1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 -3.2338 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7479 -3.0290 -1.1977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -4.4889 -2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 -4.7028 -2.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3204 -5.9075 -3.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 -6.8572 -3.5449 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 -6.7388 -3.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2271 -5.5586 -2.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5383 -5.4380 -1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 -6.4588 -2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0334 -7.6212 -2.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -7.7715 -3.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 -6.1208 -3.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 -5.1347 -3.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 -5.3360 -4.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2396 -6.5199 -4.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 -7.5049 -5.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 -7.3106 -4.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4850 -6.7147 -5.4058 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3528 3.2994 8.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9280 4.9376 8.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9061 3.5196 7.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1348 2.7966 6.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1567 4.2145 6.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5174 6.7341 5.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4917 6.1814 7.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 6.5139 6.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3151 3.1057 5.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8647 4.1911 6.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8903 4.7438 4.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6208 5.8875 3.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4651 5.7781 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5205 3.1927 2.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6755 3.3172 5.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 1.8076 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4969 0.2755 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 3.6200 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7883 5.1503 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 1.2284 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 -0.5906 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4933 -1.3695 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 -3.9472 -2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 -4.5415 -1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 -6.3655 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -8.4161 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4819 -8.6793 -3.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 -4.2133 -3.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6828 -4.5715 -4.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5233 -8.4261 -5.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -8.0790 -4.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 55 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 56 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 58 1 0 0 0 0 15 16 1 0 0 0 0 15 59 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 19 20 1 0 0 0 0 19 62 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 36 1 0 0 0 0 29 30 2 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 39 40 2 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > ZINC03238826 $$$$ ZINC03246374 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 3.1125 0.3585 2.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6325 1.1491 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1171 0.8430 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8821 0.7655 0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 1.7438 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 1.3977 -1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0188 2.3684 -2.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 3.6817 -2.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6073 4.0297 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2328 3.0651 -0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 -0.5807 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6749 -1.3255 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 -2.6524 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 -3.2454 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 -2.5025 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8418 -1.1741 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -4.5937 -1.4241 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 -5.3567 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7174 -4.9012 -1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 -6.7757 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9071 -7.3821 -1.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0172 -8.6597 -2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 -9.2507 -2.7026 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3227 -9.3395 -2.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -8.6621 -1.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6688 -9.3054 -1.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7838 -10.6199 -2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 -11.3008 -2.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4426 -10.6709 -2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 -11.5376 -3.2748 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6202 -13.1768 -3.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9144 -13.6122 -4.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3798 -14.8948 -5.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5473 -15.7610 -3.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2558 -15.3492 -2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 -14.0519 -2.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 -13.6177 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2415 -13.2732 -0.0719 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 -0.7084 2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7267 0.5789 3.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 0.6415 2.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 2.2158 1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4558 1.3015 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 1.2455 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 -0.2361 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 0.3715 -2.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 2.1010 -3.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 4.4381 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 5.0570 -0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 3.3376 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8657 -0.8655 0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 -3.2305 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5702 -2.9638 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 -0.5962 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6926 -4.9779 -1.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8924 -7.3445 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 -6.7781 -2.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3693 -7.6369 -1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5392 -8.7817 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7435 -11.1137 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -12.3244 -2.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7823 -12.9448 -5.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6110 -15.2271 -6.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 -16.7642 -4.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3879 -16.0285 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 37 38 3 0 0 0 0 M END > ZINC03246374 $$$$ ZINC03253913 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 1.6225 -1.8720 0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 -0.5097 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2940 0.1143 1.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 1.3286 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9798 1.8518 2.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1930 2.0198 1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 1.4219 0.9344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4125 2.0677 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6164 3.3193 1.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6064 3.9198 2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 3.2773 2.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8355 3.9731 1.1704 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8740 5.3181 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 5.9546 1.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1997 6.0311 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9754 7.4637 0.9473 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0665 8.2508 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1748 7.7539 0.8787 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9148 9.7188 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6649 10.3098 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5683 11.7087 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6281 12.4901 0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8659 12.0074 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0771 10.6071 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3768 10.1052 0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4315 10.9685 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2307 12.3450 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9795 12.8672 0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2297 12.3268 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3315 11.8606 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 12.4357 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 13.4700 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 13.9751 1.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8559 13.4048 1.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7308 13.9064 2.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 14.9405 3.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 15.5058 2.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 15.0411 2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -1.7378 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5920 -2.3403 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 -2.5082 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 0.1266 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7421 -0.6438 2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 0.4526 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 1.6043 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7683 4.8910 2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6182 3.7438 2.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 3.4599 1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7423 5.7013 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7845 5.8011 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 9.6994 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5441 9.0400 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4351 10.5804 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0821 13.0087 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8415 13.9367 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 11.0414 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3878 12.0558 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 13.9025 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7149 13.4774 2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0129 15.3278 3.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7798 16.3249 3.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 15.4893 1.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 2 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC03253913 $$$$ ZINC03272747 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 7.0042 9.8286 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7913 10.5841 0.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6270 9.8821 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6532 8.4999 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4548 7.7819 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2355 8.4644 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2171 9.8429 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4074 10.5559 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 11.9149 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5752 12.5352 -1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 11.8820 -2.1756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6811 13.9950 -1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 14.7462 -2.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 16.0869 -1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7446 16.0961 -0.5772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 14.8344 -0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 6.3079 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3623 5.6424 -0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3830 4.2415 -0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2260 3.5505 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 4.1429 -0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2479 2.0728 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 1.3540 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 -0.0252 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 -0.6962 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 0.0102 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 1.3896 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -2.2030 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 -2.6730 -1.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 -4.0187 -1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3626 -4.8701 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3801 -6.2389 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 -6.7674 -1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4089 -5.9311 -3.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 -4.5497 -2.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 -3.6463 -4.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 -2.6234 -4.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -1.7819 -5.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 -1.9601 -6.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -2.9773 -6.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3295 -3.8209 -5.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8558 10.5088 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0277 9.1968 0.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 9.2039 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5977 7.9764 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3077 7.9121 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2741 10.3692 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 14.3792 -3.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0528 16.9494 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7250 16.9765 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4197 5.7818 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 3.7690 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8937 1.8765 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8460 -0.5826 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 -0.5196 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3945 1.9397 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1992 -2.5555 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4196 -2.5818 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 -4.4634 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -6.8993 0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -7.8382 -2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -6.3471 -4.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -2.4866 -3.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2668 -0.9856 -5.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -1.3023 -7.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0557 -3.1118 -6.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0586 -4.6145 -5.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > ZINC03272747 $$$$ ZINC03273249 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 -1.5171 3.0694 5.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 3.9270 4.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 4.0225 3.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 3.1590 2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 3.2477 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 2.3304 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0706 2.4785 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0530 3.4766 -1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 3.5969 -2.6394 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3434 4.3048 -0.5708 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7125 4.2220 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0338 5.0912 1.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3758 4.9905 2.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 5.8422 3.8763 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 6.8123 3.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9190 7.6622 4.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 7.4574 5.8401 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8359 8.6500 4.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 9.4194 5.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0766 9.5030 6.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2958 10.2630 8.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4899 10.9413 8.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4707 10.8629 7.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2568 10.1073 6.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2181 10.0336 5.1765 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3305 10.7990 5.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5302 10.2139 5.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6585 10.9949 5.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5956 12.3571 5.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4027 12.9418 5.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2702 12.1662 5.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3502 1.2874 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9088 1.6223 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 0.6459 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 -0.6627 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 -1.0012 -0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 -0.0346 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 3.5261 5.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6388 2.0707 4.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 3.0003 6.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2920 3.4703 4.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 4.9257 4.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 2.4099 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 1.8293 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 5.8441 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 7.4453 2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6365 6.3044 3.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 8.8282 4.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 8.9746 6.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 10.3275 8.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6566 11.5342 9.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4024 11.3936 7.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5807 9.1494 5.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5916 10.5405 6.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4799 12.9653 5.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3562 14.0060 5.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3388 12.6233 4.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1277 2.6435 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 0.9036 0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 -1.4233 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 -2.0245 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 -0.3002 -0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 13 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC03273249 $$$$ ZINC03274676 -OEChem-08230709463D 69 72 0 1 0 0 0 0 0999 V2000 3.7322 5.1901 -1.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6011 5.1433 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9990 6.0567 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6550 3.7692 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 3.1428 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9492 1.8890 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1705 1.2704 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3337 1.9022 0.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2780 3.1528 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0597 3.7748 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 3.0844 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 2.1991 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 1.5238 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1258 1.7291 0.9174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6598 2.6185 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 3.2900 1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0598 1.0436 1.2101 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -0.2214 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6079 -0.7398 0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4391 -0.9786 1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -0.3884 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 -1.0983 2.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -2.3969 1.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7494 -2.9900 1.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 -2.2890 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1429 -3.2993 2.3635 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1418 -2.3377 2.6747 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3318 -4.3007 1.3732 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7910 -4.0901 3.7752 N 0 0 3 0 0 0 0 0 0 0 0 0 -5.0479 -3.4400 5.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2481 -5.3797 3.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0773 -6.4867 3.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5393 -7.7592 3.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1745 -7.9322 3.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3412 -6.8333 3.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8729 -5.5549 3.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0544 -4.4731 3.5015 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6554 -4.7287 3.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 4.9392 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 6.1923 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1089 4.4720 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 5.4815 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 5.9398 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 7.0934 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9552 5.7878 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 1.3967 1.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2176 0.2937 1.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2878 1.4181 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1883 3.6435 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0169 4.7514 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 2.0389 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 0.8355 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1607 2.7813 2.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2493 3.9779 2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7594 1.4806 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 0.6236 2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2781 -0.6410 2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 -4.0039 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 -2.7528 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0586 -3.6778 5.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 -3.7980 5.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9466 -2.3604 4.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1434 -6.3543 3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1861 -8.6204 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 -8.9283 3.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 -6.9719 3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1182 -3.7828 3.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 -5.2868 4.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 -5.3117 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > ZINC03274676 $$$$ ZINC03275364 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 -2.3913 1.2473 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 2.0419 0.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 -0.6828 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 0.0391 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 1.4177 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 2.0912 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1595 3.4504 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 4.1184 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2026 5.6092 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 6.2998 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8889 7.6666 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 8.3443 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 7.6545 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 6.2870 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2496 -2.1567 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3851 -2.7856 -0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 -4.1863 -0.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5890 -4.8393 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6310 -4.2126 -0.0652 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 -6.3169 -0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4208 -7.0394 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 -8.4185 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 -9.0857 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8521 -8.3757 -0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8347 -6.9963 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 -10.5924 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7124 -11.0886 1.2848 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 -11.3423 2.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 -11.2567 1.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1061 -11.6177 2.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6880 -12.0650 4.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 -12.1584 4.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 -11.7946 3.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0536 -11.8412 3.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5070 -12.2796 4.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3465 -12.6472 5.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -12.5985 5.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6081 -11.3720 2.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 -11.2565 1.6599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 0.6230 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4034 0.6133 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 1.8994 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.5580 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 -0.4827 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 1.9745 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 3.8296 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 3.8386 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 5.7710 -2.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 8.2054 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6410 9.4126 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8412 8.1840 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 5.7481 2.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3241 -2.7133 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5788 -4.6862 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4742 -6.5199 -0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 -8.9787 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -8.9026 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 -6.4433 -0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8034 -10.9686 -0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5830 -10.9369 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6170 -10.9100 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1676 -11.5407 2.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4031 -12.3342 4.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 -12.3366 4.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8977 -12.9864 6.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -12.8939 6.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 40 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 40 41 2 0 0 0 0 M END > ZINC03275364 $$$$ ZINC03279345 -OEChem-08230709463D 72 76 0 1 0 0 0 0 0999 V2000 -11.9021 -0.6157 5.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5871 -1.3882 5.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3727 -2.2323 6.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5315 -3.2193 6.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3147 -1.3170 7.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0775 -2.9932 6.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6704 -3.8289 7.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4841 -4.5282 7.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7004 -4.3911 6.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1085 -3.5474 5.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2985 -2.8548 5.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5328 -5.0775 6.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8486 -4.9916 5.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 -6.0544 4.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 -5.9677 2.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4551 -4.8166 2.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 -3.7556 3.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 -3.8410 4.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7500 -4.7281 1.4523 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -3.5226 0.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9868 -2.5229 1.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -3.4167 -0.3254 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6451 -3.8097 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 -4.2246 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -4.2202 -2.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4421 -3.2305 -3.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5872 -3.2237 -4.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 -4.2125 -4.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4749 -5.2052 -3.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 -5.2091 -2.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5272 -2.0119 -0.7262 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 -1.2340 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7342 -1.5794 -1.0921 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0622 0.1117 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 1.2944 -1.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 2.4098 -2.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 2.3498 -1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 1.1737 -1.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6643 0.0507 -1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -1.3301 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7323 -1.7748 -0.5518 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.7276 -1.3188 5.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8607 0.0364 6.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0548 -0.0144 4.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7616 -0.6851 5.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6284 -2.0403 4.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3788 -3.8206 7.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4683 -2.6689 6.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5728 -3.8714 5.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4891 -0.6138 7.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2515 -0.7666 7.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1620 -1.9183 8.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2807 -3.9353 8.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1669 -5.1814 8.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4982 -3.4355 4.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6189 -2.2017 4.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4204 -6.9495 4.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1822 -6.7949 2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 -2.8619 3.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1238 -3.0137 5.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4371 -5.5344 1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4255 -5.2507 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2149 -3.7774 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -2.4605 -3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6698 -2.4483 -5.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0345 -4.2097 -5.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2222 -5.9780 -3.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 -5.9848 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7257 1.3457 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 3.3320 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1041 3.2256 -2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1808 1.1328 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 54 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 55 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 57 1 0 0 0 0 15 16 1 0 0 0 0 15 58 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 1 0 0 0 0 19 61 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 31 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 28 29 2 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 68 1 0 0 0 0 31 40 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 37 38 2 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 M END > ZINC03279345 $$$$ ZINC03284087 -OEChem-08230709463D 65 68 0 1 0 0 0 0 0999 V2000 4.2560 0.2199 4.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8428 -0.3648 3.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 0.6152 2.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -1.6361 3.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9309 -1.6945 3.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7117 -1.4893 2.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0881 -1.5539 2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6897 -1.8112 3.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9155 -2.0160 4.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5385 -1.9585 4.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8074 -2.7917 2.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -4.0177 2.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7321 -5.1585 2.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3611 -5.0790 2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7154 -3.8526 2.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 -2.7124 2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6296 -6.2358 2.1016 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9847 -7.4162 2.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 -7.4600 3.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 -8.6568 2.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -8.6103 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 -9.7719 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -10.9830 1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0129 -11.0379 2.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6657 -9.8830 2.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -9.9540 3.9744 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 -9.7145 -0.3020 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4276 -10.8877 -0.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2061 -8.4097 -0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 -9.8496 -1.7895 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.5081 -8.6467 -2.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7323 -11.1104 -2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -12.0252 -1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3033 -13.2726 -2.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 -13.6076 -3.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1737 -12.6974 -4.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 -11.4501 -3.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3399 0.3309 4.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7869 1.1948 4.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 -0.4494 5.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 -0.5336 3.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 0.1608 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6284 1.5277 2.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2759 0.8552 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2427 -1.2838 1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6955 -1.3989 1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7664 -1.8571 3.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3885 -2.2208 5.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 -2.1189 5.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5207 -4.0789 3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2340 -6.1124 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 -3.7910 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -1.7587 2.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -6.1874 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 -7.6664 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4987 -11.8895 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 -11.9861 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5197 -8.4044 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5692 -8.8262 -3.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1598 -7.8147 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 -11.7626 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9564 -13.9858 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -14.5824 -3.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 -12.9623 -5.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0271 -10.7396 -4.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > ZINC03284087 $$$$ ZINC03284118 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 -0.9670 -12.6979 -1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 -11.8875 -1.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1504 -10.5300 -1.1297 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.5272 -9.5531 -1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0507 -9.1612 -3.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7258 -8.1984 -3.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8690 -7.6170 -3.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3431 -8.0010 -2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6759 -8.9670 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -10.1538 0.3441 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0022 -11.3843 1.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 -9.1016 0.8823 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 -9.4811 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 -10.3174 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7687 -9.7986 -0.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9348 -8.4408 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 -7.5911 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -8.1232 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 -6.1371 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1034 -5.6769 -0.7806 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9255 -5.3209 -0.5294 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 -3.9560 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -3.0252 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -1.6798 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 -1.2570 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 -2.1886 -2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0179 -3.5335 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 0.1065 -1.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3938 0.5252 -2.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9244 0.7764 -3.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 1.1842 -4.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 1.3537 -4.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6125 1.1046 -3.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7429 0.6910 -2.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 1.0952 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6927 1.9580 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 1.9851 -1.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5166 -7.7915 -0.7281 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0765 -12.7434 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8450 -12.2197 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 -13.7079 -1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3914 -11.8420 -2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1599 -12.3656 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8445 -9.6117 -3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -7.8962 -4.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3930 -6.8616 -3.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 -7.5452 -1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0465 -9.2662 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3833 -11.3801 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -10.4567 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6968 -7.4724 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 -5.6788 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 -3.3539 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 -0.9559 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -1.8604 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6394 -4.2575 -2.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 0.6486 -4.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4372 1.3753 -5.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8242 1.6768 -5.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6613 1.2340 -3.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1112 0.4963 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 0.5821 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4353 2.4130 -0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 2.7402 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1946 1.3355 0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 1.3674 -2.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3658 2.7039 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6576 2.5180 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > ZINC03284118 $$$$ ZINC03284605 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 12.1017 -3.7419 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9498 -4.7410 -1.4106 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8435 -5.2917 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2405 -5.7054 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4840 -5.7828 0.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3411 -6.4817 -0.3371 N 0 0 0 0 0 0 0 0 0 0 0 0 12.6604 -7.3114 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9890 -7.5340 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3029 -8.3468 2.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2912 -8.9510 2.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9635 -8.7335 2.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6483 -7.9159 1.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6010 -9.7560 3.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0060 -9.1683 5.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1949 -7.7946 5.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6016 -7.1990 6.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8310 -7.9717 7.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6490 -9.3414 7.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2369 -9.9414 6.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7179 -4.0265 -1.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9854 -3.6264 -2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3656 -3.8680 -3.3134 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7224 -2.8953 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2836 -2.6165 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1036 -1.9331 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 -1.5200 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7763 -1.7997 -2.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9614 -2.4791 -3.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 -1.3989 -3.9295 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5299 -1.7192 -5.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -0.8471 -1.3698 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8021 -0.5994 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 0.1525 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 -0.5401 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 0.1495 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 1.5319 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 2.2245 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 1.5348 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0264 -4.2783 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8914 -3.0444 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2080 -3.1912 -0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9123 -6.4661 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7767 -7.0679 0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3361 -8.5159 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1764 -9.2034 3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6148 -7.7464 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0198 -7.1911 4.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7449 -6.1294 6.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1533 -7.5046 8.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8289 -9.9427 8.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0949 -11.0113 6.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 -2.9366 0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7657 -1.7183 0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2970 -2.6925 -4.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5077 -1.2576 -5.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 -2.8010 -5.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8411 -1.3434 -5.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -0.0055 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 -1.5481 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -1.6201 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 -0.3916 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 2.0706 0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 3.3045 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 2.0760 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC03284605 $$$$ ZINC03284606 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 -1.2695 -2.4245 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 -2.3170 -1.1170 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9685 -1.9641 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 -3.6711 -1.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3278 -3.8546 -2.7978 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 -4.6783 -1.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7844 -5.8998 -1.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9592 -6.6352 -1.8283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0717 -7.8362 -2.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0070 -8.3139 -3.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8308 -7.5823 -3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7193 -6.3784 -2.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -9.4990 -3.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6269 -10.6122 -3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 -10.5394 -2.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6452 -11.6735 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6294 -12.8783 -2.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1109 -12.9525 -3.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 -11.8224 -3.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -1.3803 -1.9475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5832 -0.0870 -1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 0.2488 -1.1645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 0.9209 -2.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 0.5364 -3.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 1.4791 -4.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4423 2.8122 -4.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 3.2029 -3.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2675 2.2630 -2.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9806 4.5095 -3.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0640 4.8384 -2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0904 3.7374 -4.9973 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 3.2684 -5.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 4.4277 -6.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 4.7715 -7.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7967 5.8383 -8.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8453 6.5543 -7.9698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3474 6.2070 -6.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 5.1438 -6.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8217 -3.1277 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2460 -2.7774 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 -1.4451 0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 -4.5575 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7863 -6.2658 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9871 -8.4059 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 -7.9544 -3.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 -5.8088 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 -9.5977 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 -11.6181 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -13.7630 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0974 -13.8948 -3.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9851 -11.8808 -4.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4728 -0.4998 -3.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 1.1806 -4.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 2.5636 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2594 5.9095 -2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 4.2913 -2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8033 4.5653 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9237 2.8074 -5.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7709 2.5333 -6.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 4.2093 -8.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 6.1099 -9.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 7.3854 -8.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1667 6.7664 -6.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1930 4.8724 -5.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 20 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC03284606 $$$$ ZINC03285849 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 4.1461 5.6525 -1.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3263 4.2493 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3437 3.2880 -1.0999 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3297 3.6744 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 3.1578 -2.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4350 1.9353 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 1.2921 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 0.0486 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6027 -0.5533 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 0.0867 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2947 1.3363 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0593 1.9875 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0824 1.2715 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 0.0595 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4139 1.9768 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7459 0.7512 0.0351 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1457 1.8209 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 3.1345 0.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3215 3.5969 0.1004 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1838 2.6071 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4574 1.4389 0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9812 0.0707 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0268 -0.4655 1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5655 -1.8729 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9243 -2.0935 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4190 -3.3842 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5539 -4.4548 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1945 -4.2345 1.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7004 -2.9435 1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6571 2.7253 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2693 3.9193 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6437 4.0239 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4187 2.9472 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8134 1.7596 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4398 1.6452 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7729 3.0562 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3298 4.3057 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 5.9919 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 6.3373 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3380 5.6279 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1345 4.2739 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3465 3.9098 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7059 2.7714 -2.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 2.4730 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 4.1362 -3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5420 1.7593 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 -0.4541 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -1.5251 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 -0.3839 1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 2.9543 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4822 2.5920 0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 2.6098 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9866 0.0688 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 -0.5633 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0213 -0.4636 1.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6751 0.1685 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5998 -1.2572 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4811 -3.5564 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9400 -5.4634 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5186 -5.0709 1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6383 -2.7713 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6671 4.7584 -0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1183 4.9458 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4196 0.9244 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9697 0.7213 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9618 5.0999 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0355 4.5122 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4168 4.2581 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 M END > ZINC03285849 $$$$ ZINC03291786 -OEChem-08230709463D 63 65 0 0 0 0 0 0 0999 V2000 -4.6335 5.0387 5.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3136 4.9801 3.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1111 6.3994 3.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4737 4.3157 3.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0553 4.1787 3.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0036 2.8569 4.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 2.1171 3.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 2.7055 3.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8011 4.0430 2.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9577 4.7681 3.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4864 1.9230 3.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 0.7651 3.4993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6817 2.5591 2.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 1.5352 2.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0096 2.1713 1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 3.3252 1.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1286 1.4560 1.5253 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 2.1333 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4001 1.1802 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2995 0.0420 1.1562 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5491 1.5925 0.1778 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6620 0.7418 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4861 -0.6336 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5855 -1.4712 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8631 -0.9420 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0484 0.4274 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9504 1.2760 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1830 3.0226 0.1096 S 0 0 0 0 0 0 0 0 0 0 0 0 10.7793 3.5002 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5112 2.5318 -2.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1892 2.9100 -3.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1448 4.2503 -4.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4169 5.2166 -3.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7337 4.8460 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8070 5.5120 5.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 5.6184 5.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7778 4.0276 5.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 6.3576 2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0212 6.9790 3.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 6.8727 3.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6180 3.3046 3.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3838 4.8953 3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 4.2739 2.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 2.4040 4.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.0858 4.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0560 4.5055 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 5.7999 2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 2.8682 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 3.4117 3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 1.1983 3.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4821 0.6826 1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 2.4744 -0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5416 2.9901 1.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6055 2.4781 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4901 -1.0506 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4464 -2.5422 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7184 -1.6010 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0473 0.8372 0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5501 1.4849 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9761 2.1582 -4.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8973 4.5431 -5.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3813 6.2623 -3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9461 5.6011 -1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > ZINC03291786 $$$$ ZINC03292243 -OEChem-08230709463D 69 72 0 1 0 0 0 0 0999 V2000 3.7035 1.9531 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 1.0905 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9703 1.9803 -1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5204 0.1006 -1.6403 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4029 0.5178 -2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 0.7679 -3.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 1.1742 -4.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1514 1.3434 -4.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6219 1.0954 -3.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7521 0.6832 -2.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -1.2626 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -2.1954 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0233 -3.5400 -1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0778 -3.9610 -0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 -3.0290 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -1.6839 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9294 -5.3256 -0.5352 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -6.1430 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1068 -5.6841 -0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 -7.5967 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -8.1272 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4058 -9.4849 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5069 -10.3224 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 -9.8051 -0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9353 -8.4477 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5177 -7.8003 -0.7338 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 -10.1557 0.3413 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -11.3861 1.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -9.1024 0.8793 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1484 -10.5319 -1.1321 N 0 0 3 0 0 0 0 0 0 0 0 0 0.2792 -11.8895 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -12.6873 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 -13.2784 -2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 -9.5549 -1.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0531 -9.1628 -3.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 -8.1999 -3.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 -7.6186 -3.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3454 -8.0028 -2.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6780 -8.9689 -1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 2.4070 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 2.7361 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2050 1.3308 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 0.5785 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 1.3627 -2.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 2.6999 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6685 2.5123 -2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 0.6403 -4.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 1.3644 -5.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8338 1.6652 -5.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6707 1.2245 -3.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 0.4894 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8990 -1.8683 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 -4.2649 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5449 -3.3565 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8061 -0.9591 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 -5.6824 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -7.4755 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -11.3849 0.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6226 -10.4642 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 -11.8442 -2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 -12.3678 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 -12.7717 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -13.8502 -2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 -13.1940 -3.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 -9.6132 -3.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3608 -7.8976 -4.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3954 -6.8631 -3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 -7.5471 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0484 -9.2682 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > ZINC03292243 $$$$ ZINC03293650 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 -6.7608 -1.5035 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9202 -2.2458 1.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 -2.8560 0.4525 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 -4.2161 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 -5.2196 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 -2.1397 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4638 -2.7181 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 -2.0110 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1957 -0.7214 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 -0.1449 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4758 -0.8500 0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0262 1.3341 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 1.9070 -0.2989 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 2.1045 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4578 1.4490 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 2.1738 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 3.5476 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3909 4.2032 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 3.4897 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 5.9527 -0.5386 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0751 6.3894 -0.1198 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5600 6.4509 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 6.2544 -2.1640 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2338 6.3565 -2.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 7.8039 -3.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 8.3658 -2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3806 9.6949 -2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0936 10.4591 -3.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 9.8956 -4.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 8.5680 -4.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 6.4116 -2.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2342 7.6823 -2.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4703 7.8340 -3.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1766 6.7232 -3.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6511 5.4565 -3.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4171 5.2970 -3.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7572 3.7066 -2.9786 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.6240 -1.0496 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1567 -0.7259 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1007 -2.2062 -0.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5243 -3.0234 1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5803 -1.5432 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8778 -4.4137 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1852 -4.3156 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 -5.0219 1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1161 -5.1201 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 -6.2316 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -3.7211 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 -2.4608 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2242 0.8565 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 -0.4001 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -0.4704 0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 0.3768 0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5777 1.6680 0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 4.1103 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 4.0022 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 5.9457 -3.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4346 5.7965 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 7.7676 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 10.1352 -1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1943 11.4964 -3.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3071 10.4926 -5.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 8.1278 -4.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 8.5507 -2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8837 8.8218 -3.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1407 6.8453 -4.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 4.5912 -4.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 M END > ZINC03293650 $$$$ ZINC03300448 -OEChem-08230709463D 65 68 0 1 0 0 0 0 0999 V2000 2.5988 3.1378 3.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7124 2.0410 3.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2277 2.4711 1.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 1.3742 1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1228 1.7861 -0.0506 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.2571 2.5915 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 3.8446 -0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2842 4.6365 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5041 4.1875 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 2.9427 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 2.1436 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 1.3023 -1.4031 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3020 2.1708 -2.4544 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0603 1.1482 -1.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1126 -0.3038 -1.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9929 -0.4399 -2.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 -1.6972 -2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -2.8246 -2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2869 -2.6944 -1.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7579 -1.4225 -1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 -3.8976 -1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 -3.7812 -0.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5166 -5.1240 -1.4802 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -6.2543 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -7.5279 -1.1924 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -8.4892 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6670 -8.1563 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5939 -6.3715 0.0664 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 -9.9133 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0339 -10.9217 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7106 -12.2450 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 -12.5716 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 -11.5751 -1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1760 -10.2483 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 -14.0186 -1.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 -14.5189 -2.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 3.3024 3.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 4.0612 3.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 2.8314 4.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 1.8764 3.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2853 1.1176 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0868 2.6356 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 3.3944 1.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5177 1.2097 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 0.4509 1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 4.1977 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2100 5.6091 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3812 4.8102 -0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5579 2.5949 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 1.1717 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 0.4393 -3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3251 -1.7965 -3.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -3.8056 -2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6232 -1.3149 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 -5.2169 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3631 -8.7948 0.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 -10.6679 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3045 -13.0272 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 -11.8358 -2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 -9.4711 -2.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5814 -14.6123 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 -14.1152 -1.7281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 -13.9252 -3.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1060 -14.4223 -2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7832 -15.5655 -2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 M END > ZINC03300448 $$$$ ZINC03301238 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -2.3826 4.1657 -2.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 3.5968 -1.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0377 2.1462 -1.9873 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 1.4849 -1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 2.1047 -1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1414 0.0199 -1.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 -0.7160 -2.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 -2.0727 -2.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8131 -2.3399 -1.7334 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 -0.6885 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 -0.1945 -1.4003 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6351 -1.0443 -1.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4492 -2.2417 -1.2905 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0219 -0.5066 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9523 -1.6126 -0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2445 -1.3009 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5842 -0.1365 -0.5596 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2447 -2.3712 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8579 -3.7121 -0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7992 -4.7081 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1291 -4.3892 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5265 -3.0715 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5926 -2.0514 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0968 -0.3669 -0.1392 S 0 0 0 0 0 0 0 0 0 0 0 0 11.8523 -0.4547 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4765 -0.2585 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8511 -0.3325 1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6197 -0.5919 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0192 -0.7841 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6281 -0.7177 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9977 -0.9160 -2.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4975 -1.0734 -3.4338 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 -3.0761 -2.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3077 -2.6659 -2.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2976 -3.6076 -2.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 -4.9560 -2.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -5.3694 -2.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 -4.4381 -2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 3.8379 -3.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0578 3.8100 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 5.2547 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6194 3.9246 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 3.9525 -2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 -0.2255 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 0.7632 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3220 0.1171 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0263 0.0888 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8229 -3.9667 -0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4992 -5.7434 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8585 -5.1780 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5644 -2.8318 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8850 -0.0515 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3313 -0.1833 2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6952 -0.6433 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6232 -0.9856 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 -1.6138 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 -3.2915 -2.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7689 -5.6892 -2.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4530 -6.4235 -2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 -4.7620 -2.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 31 32 3 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M END > ZINC03301238 $$$$ ZINC03306247 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 -3.0321 -1.2853 4.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1562 -0.2834 3.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8830 0.9297 3.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7327 1.5421 2.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 0.7418 1.3722 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 -0.3859 2.1275 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5419 1.0037 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2430 1.7679 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 1.0867 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 1.7877 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1398 3.1699 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 3.8511 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2543 3.1501 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 3.0611 1.6390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6516 1.4424 4.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4649 2.7127 4.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 3.2069 6.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0108 2.4890 6.5864 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0195 4.4745 6.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8012 4.9069 7.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4599 6.3376 7.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6289 6.9288 7.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0779 6.9601 8.9141 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6942 8.2566 9.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2881 9.1537 8.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9116 10.4428 8.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9371 10.8184 10.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 9.9123 10.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7183 8.6342 10.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1131 7.7443 11.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1133 8.1991 12.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 12.2214 10.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 13.1507 11.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 14.4182 10.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 14.7640 9.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 13.8503 8.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 12.5682 8.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4860 11.4979 7.9294 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8387 -2.0146 4.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 -1.7963 4.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0956 -0.7695 5.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 1.5918 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 0.0577 -0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0314 0.0067 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 1.2555 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0706 3.7176 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0718 4.9310 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 3.6823 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3661 0.8052 4.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7504 3.3499 4.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8600 4.8337 7.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5855 4.2751 8.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7885 6.5103 9.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2682 8.8519 7.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3585 10.2074 12.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1045 8.5005 13.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7874 9.0500 13.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 7.3936 13.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4914 12.8809 12.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 15.1427 11.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2326 15.7585 9.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 14.1315 7.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 38 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 M END > ZINC03306247 $$$$ ZINC03311889 -OEChem-08230709463D 59 63 0 0 0 0 0 0 0999 V2000 -2.2124 10.0190 -3.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 10.7068 -2.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 10.5731 -1.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 9.5647 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3130 9.8279 0.4542 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9035 10.9301 0.1569 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3889 11.4291 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8753 12.9212 -1.7441 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1948 13.4610 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7766 14.7578 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 15.2670 -2.1411 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7800 15.3518 -0.4538 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2429 16.6126 -0.8522 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6622 17.5315 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1129 18.7761 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1576 19.1045 -1.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7441 18.1847 -2.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2878 16.9418 -2.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6063 20.3282 -2.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8618 20.4146 -2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6606 19.2826 -2.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9380 19.3741 -3.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4175 20.5904 -3.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6217 21.7189 -3.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3452 21.6339 -2.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4728 8.3675 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0327 8.7572 0.4990 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 7.2289 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0743 6.8941 0.8124 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 5.6737 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 5.1886 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 3.9124 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 3.0552 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 3.4989 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 4.7729 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 5.7393 -0.5085 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 8.9625 -3.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 10.4859 -3.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5741 10.1185 -4.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 11.7632 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 10.2399 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9757 12.7013 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 13.6077 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1816 14.9063 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6319 17.2742 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4345 19.4926 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7788 18.4410 -3.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9657 16.2261 -2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2851 18.3315 -2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5614 18.4940 -3.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4152 20.6590 -3.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9986 22.6678 -3.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7239 22.5156 -2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 8.1117 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 7.5226 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5099 5.8307 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2289 3.5664 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8113 2.0532 -0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6204 2.8453 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 7 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 36 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 M END > ZINC03311889 $$$$ ZINC03314591 -OEChem-08230709463D 62 65 0 1 0 0 0 0 0999 V2000 -1.7727 -2.9512 0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -2.1769 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 -2.8479 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -2.1412 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 -0.7619 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 -0.0852 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 -0.7984 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3951 1.3119 -0.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7609 2.0044 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8198 1.4152 -0.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7377 3.5108 -0.2034 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1141 3.8839 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 3.9735 -1.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 4.0869 -2.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 4.5156 -3.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 4.8217 -3.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 4.7037 -2.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1695 4.2792 -1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0889 4.0194 -0.0492 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 5.2199 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 5.8252 0.9262 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5722 5.8005 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 5.0727 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9623 5.6178 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1037 6.8902 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9903 7.6299 1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7158 7.0954 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5214 7.8828 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 8.7836 0.9246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 7.5749 2.8925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 6.4860 3.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 6.2005 4.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4304 6.9971 5.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 8.0812 4.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 8.3741 3.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0911 8.9265 4.8882 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4300 9.8797 4.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 8.6688 5.9181 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4248 6.6346 6.6998 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 0.0076 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 -3.1921 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6809 -2.3488 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9567 -3.8729 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 -3.9263 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 -2.6680 -1.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 -0.2753 0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 1.7823 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 3.8438 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 4.6081 -4.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 5.1533 -4.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 4.9429 -2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 4.1867 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 4.0808 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8393 5.0489 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0902 7.3078 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1084 8.6222 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 5.8673 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7886 5.3570 5.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 9.2198 2.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 0.1383 -0.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8252 -0.5431 -2.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1063 0.9843 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 39 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 40 60 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC03314591 $$$$ ZINC03318195 -OEChem-08230709463D 72 75 0 1 0 0 0 0 0999 V2000 -7.4254 0.1189 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7295 -0.7325 0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6461 -1.4993 0.1293 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9110 -2.8337 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6845 -3.8827 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3585 -0.9572 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3313 -1.6842 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0608 -1.1489 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 0.1164 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8356 0.8411 0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1073 0.3081 0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 0.6593 -0.1635 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 1.9882 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3245 2.7039 -0.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 2.5746 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1130 1.7548 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 2.3084 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 3.6731 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4415 4.4910 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 3.9496 -0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 6.2273 -0.6140 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 6.8476 -0.1139 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9566 6.5333 -0.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7014 6.5293 -2.2417 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4509 6.7066 -2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 8.1777 -3.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 8.8663 -2.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 10.2169 -2.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 10.8766 -3.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 10.1867 -4.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5777 8.8374 -4.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 6.6150 -2.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5230 7.8515 -3.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 7.9331 -3.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3587 6.7858 -4.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 5.5504 -4.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5553 5.4595 -3.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 4.2450 -3.1753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 3.1038 -3.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7044 0.8040 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8361 -0.5302 -1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2315 0.6894 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4505 -1.4176 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3188 -0.0834 1.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9432 -2.8866 -0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2373 -3.0263 -1.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8817 -4.8755 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6523 -3.8298 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3582 -3.6901 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5264 -2.6682 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 -1.7142 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 1.8234 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9061 0.8735 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2541 0.0789 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 0.6895 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2383 1.6753 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5318 4.1015 -0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 4.5887 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 6.2428 -3.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 6.2382 -2.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 8.3500 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 10.7560 -1.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4465 11.9310 -3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 10.7021 -5.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 8.2984 -5.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 8.7497 -2.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 8.8959 -3.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3059 6.8547 -4.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2576 4.6561 -4.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 3.0402 -3.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1033 2.2020 -3.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 3.1987 -4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 54 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 19 2 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 25 1 0 0 0 0 24 32 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 36 2 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > ZINC03318195 $$$$ ZINC03322531 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -6.8677 -17.1342 -4.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1770 -15.7402 -3.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4017 -15.4576 -3.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7092 -14.2104 -2.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7828 -13.1472 -2.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5440 -13.4665 -3.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2436 -14.7300 -4.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6927 -11.9077 -3.5376 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9892 -10.9622 -2.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9284 -11.8665 -2.5753 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0005 -9.5309 -2.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1240 -8.9754 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1315 -7.6405 -1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0223 -6.8465 -1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9040 -7.3954 -2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8879 -8.7309 -2.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0335 -5.4932 -1.3501 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8933 -4.8866 -0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8745 -5.5329 -0.8411 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8844 -3.4054 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5489 -2.9951 -0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 -1.6895 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 -0.9154 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 -1.2027 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8629 0.1165 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5826 0.5779 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 -0.2119 2.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3217 0.2260 2.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 1.4474 2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1621 2.2403 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0519 1.8184 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 2.5966 -0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 3.8415 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 -2.1457 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 -2.0306 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2343 -2.9085 -0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -3.9085 0.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -4.0313 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9145 -3.1560 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1830 -17.2383 -5.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 -17.3146 -4.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4012 -17.8581 -3.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1289 -16.2489 -3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6723 -14.0285 -2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2861 -14.9329 -4.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9861 -9.5914 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0001 -7.2102 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0457 -6.7750 -2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0175 -9.1576 -3.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8619 -4.9899 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5861 -3.1820 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1787 -2.8654 -1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 0.8223 0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -1.1645 2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 -0.3854 3.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 1.7818 2.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 3.1908 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 4.4545 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 3.6561 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 4.3633 -1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 -1.2533 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0741 -2.8176 -0.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 -4.5958 0.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8560 -4.8138 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7510 -3.2531 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03322531 $$$$ ZINC03323693 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 4.4308 -1.5661 5.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 -2.2457 4.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0935 -1.8265 5.9156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -3.7646 4.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -1.8319 3.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 -2.1069 2.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7907 -1.7286 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5718 -1.0722 1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8467 -0.7927 2.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3345 -1.1782 3.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 -0.6986 -0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 0.0358 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2787 -0.6006 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 0.1337 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 1.5315 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 2.1671 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 1.4222 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 2.0914 -0.0113 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3892 3.3051 0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3516 1.4285 0.0202 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.6006 2.3242 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5701 3.6222 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 4.1448 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4250 4.5594 -1.8744 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7662 4.4711 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7824 4.0271 -0.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7363 5.7407 -1.1574 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8811 6.5422 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9098 6.1934 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0387 6.9860 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1463 8.1275 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1254 8.4819 -1.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9879 7.6954 -1.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9807 8.0454 -2.6878 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9200 7.4312 -3.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9262 6.5576 -4.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 5.9379 -5.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7959 6.1800 -6.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7894 7.0460 -5.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 7.6720 -4.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3019 -0.4840 5.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8160 -1.8654 6.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 -1.8647 4.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 -2.3106 5.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -2.1258 6.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 -0.7444 5.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9675 -4.0632 4.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 -4.0639 5.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 -4.2488 4.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 -2.6175 2.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3588 -1.9440 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1001 -0.2779 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 -0.9653 4.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3235 -1.6772 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -0.3610 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 3.2432 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5322 1.8915 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 6.0992 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8282 5.3028 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8388 6.7134 0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 8.7440 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2126 9.3743 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7588 6.3653 -3.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6489 5.2607 -5.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7475 5.6915 -7.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 7.2334 -6.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 8.3481 -4.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 51 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 3 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03323693 $$$$ ZINC03335213 -OEChem-08230709463D 66 69 0 0 0 0 0 0 0999 V2000 -2.8544 17.3124 -7.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2433 16.7368 -6.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3984 17.8762 -5.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4896 18.8362 -5.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0736 18.6313 -5.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 17.3093 -3.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 18.1555 -2.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3300 17.6385 -1.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 16.2687 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 15.4212 -2.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9361 15.9439 -3.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8316 15.7575 -0.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0703 14.4218 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3735 13.9547 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6165 12.5982 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5564 11.7014 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 12.1697 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0106 13.5261 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8023 10.3249 0.1147 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8939 9.7970 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7043 10.5226 -1.0104 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1075 8.3053 -0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3444 7.9893 -1.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6845 6.6876 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9670 5.8398 -0.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9249 6.2929 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7535 7.2790 -2.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9041 6.9382 -3.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2843 5.5816 -3.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4677 5.2096 -3.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8098 3.8936 -3.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0015 2.9069 -3.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8489 3.2315 -2.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4621 4.5781 -2.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2722 4.9467 -2.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4737 3.9997 -1.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6897 7.9050 -3.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7439 16.5006 -8.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 17.9963 -7.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 17.8503 -7.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4659 16.0529 -5.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 16.1989 -6.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6001 19.6479 -5.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 19.2462 -6.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4335 18.2982 -5.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 17.9474 -4.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7965 19.0414 -6.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1841 19.4431 -4.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8566 19.2216 -2.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4842 18.2999 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3987 14.3543 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 15.2852 -4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1980 14.6523 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6309 12.2347 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4270 11.4729 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9965 13.8902 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 9.7518 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1671 7.9529 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2741 7.8158 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4713 8.3190 -2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1048 5.9638 -4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7212 3.6113 -4.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2950 1.8704 -3.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2332 2.4570 -2.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7988 3.6566 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3604 8.2527 -3.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 35 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 37 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC03335213 $$$$ ZINC03335613 -OEChem-08230709463D 71 75 0 0 0 0 0 0 0999 V2000 12.7293 10.4525 7.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4448 9.8189 6.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4945 10.2879 5.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8856 9.8666 5.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4377 11.8118 5.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2143 9.6637 3.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0367 9.9429 2.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7826 9.3714 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7007 8.5168 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8737 8.2429 2.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1356 8.8125 3.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4483 7.9537 0.2824 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4391 7.0468 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7291 5.6932 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7045 4.7716 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3836 5.1996 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0940 6.5548 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1193 7.4750 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3436 4.2650 -0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4706 3.0590 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5145 2.7528 1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3157 2.0910 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6934 0.8927 1.2007 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7599 -0.0896 1.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 0.1027 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5536 -0.8768 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 -2.0786 1.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8426 -3.1518 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 -4.3114 2.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4897 -4.4310 2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7971 -5.4590 3.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -3.4422 2.6432 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1124 -2.2798 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0653 -1.2752 1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4945 -2.9915 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7399 -1.8506 1.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4863 -1.7042 0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 -2.6912 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -3.8275 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 -3.9831 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9814 10.1184 8.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7203 10.1525 8.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6888 11.5382 7.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4538 10.1190 5.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4853 8.7332 6.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6335 10.2008 5.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0883 10.3181 6.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9261 8.7810 5.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4466 12.1119 4.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6403 12.2632 6.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1855 12.1459 4.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8786 10.6081 3.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4257 9.5892 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0284 7.5816 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4950 8.5958 4.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7566 5.3603 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9304 3.7180 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0669 6.8886 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8941 8.5287 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5321 4.4858 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0473 1.8548 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 2.5412 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2759 1.0317 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5800 -0.7227 0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 -5.1214 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0425 -1.4173 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 -1.0818 1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 -0.8194 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0124 -2.5740 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -4.5940 -1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 -4.8701 -0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 53 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 57 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 60 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 24 34 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 33 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 35 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 66 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 39 2 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 M END > ZINC03335613 $$$$ ZINC03337527 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 0.4451 -8.8451 2.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1016 -8.4460 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 -8.9018 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 -6.9485 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7177 -6.3947 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -5.0226 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 -4.1992 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -4.7582 1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -6.1311 1.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 -2.8072 0.4886 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 -2.1597 0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 -2.7648 1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3438 -0.7004 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 0.0565 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 1.4130 0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2843 2.0427 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1495 1.3255 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1570 -0.0628 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 -0.8119 -0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 -2.1130 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4136 -3.0097 -0.2593 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5033 -1.6481 -0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8657 -2.1930 -1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 -3.3846 -1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8472 -1.3561 -1.4781 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0820 -1.8697 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5381 -3.0782 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7572 -3.5824 -1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5236 -2.8855 -2.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0726 -1.6821 -3.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8565 -1.1697 -2.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3685 0.1451 -3.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4641 -0.1091 -4.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1040 -0.2627 -4.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 -0.5007 -5.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8049 -0.5751 -6.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1643 -0.4158 -6.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9939 -0.1830 -5.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 -8.3711 3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3932 -9.9282 2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -8.5204 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 -8.9200 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9467 -8.6174 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6091 -9.9849 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -8.4277 1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2489 -7.0357 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3703 -4.5906 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 -4.1202 2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 -6.5667 2.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -0.4249 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 2.0011 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 3.1151 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 1.8280 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5920 -0.9424 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0855 -1.1398 -1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6977 -0.3977 -1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9402 -3.6227 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1125 -4.5219 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4767 -3.2820 -3.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6736 -1.1400 -3.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2213 0.7442 -3.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8169 0.6809 -2.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6894 -0.2005 -3.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2129 -0.6247 -5.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 -0.7573 -7.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5782 -0.4736 -7.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0560 -0.0586 -5.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC03337527 $$$$ ZINC03339665 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 -1.1599 -2.6534 -9.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -2.0650 -8.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1891 -2.8731 -8.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 -2.3335 -7.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -0.9858 -7.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 -0.1788 -7.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1489 -0.7174 -8.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 -0.3976 -7.0415 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2150 -1.1311 -6.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4153 0.3351 -8.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3036 1.5374 -8.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3004 -0.4085 -9.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5462 -1.7686 -8.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3718 -2.4599 -9.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9661 -1.8084 -10.7365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7328 -0.4611 -10.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 0.2426 -10.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8725 -2.5699 -11.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 0.5281 -5.9809 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1848 0.0215 -4.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3830 -1.1613 -4.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 0.9043 -3.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5977 2.2645 -3.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 3.0831 -2.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 2.5595 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3804 1.2129 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 0.3837 -2.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 0.5568 0.3608 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6033 1.6019 1.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 -0.7007 0.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6351 0.2451 0.6262 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.2428 1.3033 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1175 -1.0252 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 -1.4764 1.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 -2.7324 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -3.5415 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 -3.0958 -0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -1.8375 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 -4.1148 -2.0317 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 -2.9926 -8.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 -1.8952 -9.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -3.4978 -9.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1460 -3.9260 -8.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1946 -2.9648 -7.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 0.8732 -7.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7068 -0.0861 -8.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 -2.2773 -7.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5584 -3.5114 -9.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2002 0.0402 -11.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7231 1.2937 -10.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8973 -2.5195 -11.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5539 -3.6113 -11.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8218 -2.1297 -12.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 2.6745 -4.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0867 4.1353 -2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8942 3.2051 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9001 -0.6665 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 1.2798 2.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1229 2.2722 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2546 1.1453 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4753 -0.8450 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3843 -3.0832 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3116 -4.5232 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5871 -1.4879 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 19 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC03339665 $$$$ ZINC03341283 -OEChem-08230709463D 61 65 0 1 0 0 0 0 0999 V2000 2.7062 -0.0236 1.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4547 0.8858 0.2733 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5142 0.2993 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 1.5026 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9643 2.7086 0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0077 0.7142 0.4334 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 1.2811 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5594 2.5274 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8135 3.0934 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7769 2.3950 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 1.1448 1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 0.5887 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9421 -0.6327 1.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 -1.2841 2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9721 3.2600 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2410 3.1427 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1589 4.1578 1.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8179 5.2900 0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5626 5.4162 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6243 4.4036 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3499 4.2679 -0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 1.9359 0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 1.6817 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 0.6118 -1.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6494 2.7011 -0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 3.9357 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4698 4.8764 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6386 4.6121 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8062 3.3861 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8241 2.4389 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0495 3.1094 -2.0545 N 0 3 0 0 0 0 0 0 0 0 0 0 9.1966 2.0377 -2.6143 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9256 3.9534 -2.1152 O 0 5 0 0 0 0 0 0 0 0 0 0 8.9077 5.8311 -0.7505 S 0 0 0 0 0 0 0 0 0 0 0 0 10.1209 5.2685 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8631 4.1613 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8187 3.7195 2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0264 4.3847 2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2839 5.4906 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3355 5.9344 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 -0.8118 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 -0.4697 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6466 0.5630 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 -0.2455 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8079 3.0585 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2298 0.6112 2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6104 -2.2465 2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 -0.6623 3.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8411 -1.4402 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5062 2.2605 2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1454 4.0702 1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5422 6.0807 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 6.3030 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 4.1428 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3427 5.8281 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9543 1.4888 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9184 3.6444 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6209 2.8562 2.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7700 4.0398 2.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2281 6.0076 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5373 6.7981 -0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 45 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 37 58 1 0 0 0 0 38 39 2 0 0 0 0 38 59 1 0 0 0 0 39 40 1 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03341283 $$$$ ZINC03341285 -OEChem-08230709463D 61 65 0 1 0 0 0 0 0999 V2000 -3.8948 -4.5382 1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1132 -3.8893 0.1238 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1018 -4.6581 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0131 -2.8941 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 -1.7129 -0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 -3.3164 -0.2762 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 -2.3842 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 -1.1016 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -0.1720 -0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 -0.5470 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5082 -1.8371 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4834 -2.7540 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6315 -4.0164 -1.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 -4.3254 -2.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 0.6497 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 0.9267 -1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0343 2.1829 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 3.1648 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0256 2.9006 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4672 1.6408 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 1.1197 0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3956 -3.2084 0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4650 -3.9258 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3295 -5.0885 -0.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7985 -3.3002 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9571 -1.9633 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1936 -1.3848 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2983 -2.1278 -0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1445 -3.4605 -0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9095 -4.0434 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3208 -4.2463 -1.2099 N 0 3 0 0 0 0 0 0 0 0 0 0 -11.1872 -5.4118 -1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4222 -3.7272 -1.2414 O 0 5 0 0 0 0 0 0 0 0 0 0 -11.8929 -1.3798 -0.4455 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.1748 -1.0834 -2.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1678 -1.3324 -3.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3943 -1.1048 -4.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6176 -0.6185 -4.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6201 -0.3637 -3.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4027 -0.5948 -2.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9062 -3.7695 2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -5.2581 1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 -5.0493 1.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 -4.2659 -0.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 -0.8239 0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 -2.1204 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8592 -5.3610 -2.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 -3.6646 -3.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 -4.1862 -1.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0702 0.1613 -1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 2.4018 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 4.1460 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4617 3.6739 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1020 -1.3881 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3161 -0.3518 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7911 -5.0770 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2107 -1.7077 -2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6138 -1.3027 -5.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7904 -0.4368 -5.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5741 0.0161 -4.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1859 -0.3956 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 45 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 37 58 1 0 0 0 0 38 39 2 0 0 0 0 38 59 1 0 0 0 0 39 40 1 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03341285 $$$$ ZINC03348123 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 -2.4617 0.7854 -5.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 2.0571 -5.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0676 2.6243 -4.3271 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 3.7673 -4.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2952 4.3308 -5.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4245 5.4934 -5.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0822 6.0974 -4.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0194 5.5444 -3.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3034 4.3750 -3.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 3.8097 -2.1841 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 4.0593 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2006 4.6893 -1.6239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 3.5557 0.1248 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1557 3.9101 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 2.0487 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 1.3463 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 -0.0360 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 -0.7158 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -0.0134 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 1.3689 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 4.0502 0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 4.2518 2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 4.0209 2.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0665 4.7541 3.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2959 5.1270 2.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 5.6038 3.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 5.7017 4.7321 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9711 5.3606 5.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8912 4.8724 4.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6899 4.5164 5.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5686 4.6428 6.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 5.1216 7.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 5.4767 6.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6026 6.0046 2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8217 5.9058 1.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0356 6.2848 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0437 6.7543 1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8309 6.8481 3.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6173 6.4760 3.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2405 7.1221 1.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 7.0001 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9604 0.3528 -5.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 0.0670 -4.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 1.0306 -4.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 2.7755 -5.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 1.8119 -6.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8081 3.8618 -6.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 5.9314 -6.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 7.0060 -5.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 6.0204 -2.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5032 3.2387 -1.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0239 1.8774 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 -0.5848 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1434 -1.7958 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 -0.5445 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 1.9177 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 5.0550 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 4.1442 4.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6411 4.3680 6.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5066 5.2122 8.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 5.8458 7.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 5.5366 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2042 6.2131 -0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6170 7.2132 3.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4524 6.5491 4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3908 7.3261 -0.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2503 5.9595 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6483 7.6217 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 28 2 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > ZINC03348123 $$$$ ZINC03348125 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 -10.6449 2.6744 2.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6484 1.1549 2.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4884 0.5993 1.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3380 -0.7504 1.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2859 -1.5230 2.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1318 -2.8951 2.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0327 -3.5007 2.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0856 -2.7378 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2306 -1.3598 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2686 -0.5836 0.6888 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0038 -1.0341 0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7150 -2.1418 0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 -0.1617 -0.0576 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8478 0.7589 0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3490 0.1704 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1372 -0.7471 -2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5087 -0.4442 -3.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0836 0.7800 -4.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2905 1.6996 -3.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9230 1.3949 -1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6795 -0.8675 -0.0671 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5624 -0.1185 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6461 1.0910 0.0825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 -0.7685 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1079 -2.1504 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1728 -2.7244 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2697 -1.9966 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 -0.6634 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0021 0.0189 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 1.4174 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 2.1127 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3683 1.4478 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 0.0886 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -4.2010 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -4.9963 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 -6.3696 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 -6.9613 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6652 -6.1721 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5552 -4.7983 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6347 -8.3147 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 -9.0656 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7498 3.0924 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6528 2.9151 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5296 3.0982 2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5435 0.7368 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6404 0.9142 3.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1457 -1.0532 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8719 -3.4958 3.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9167 -4.5730 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2307 -3.2139 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5130 0.2781 0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6847 -1.7021 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 -1.1628 -4.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3714 1.0177 -5.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7397 2.6560 -3.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0847 2.1135 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -2.7781 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 1.9430 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 3.1923 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 2.0206 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3875 -0.4110 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8277 -4.5367 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6201 -6.9861 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 -6.6352 0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4439 -4.1852 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 -8.8016 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1714 -8.8374 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3495 -10.1307 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 28 2 0 0 0 0 28 33 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > ZINC03348125 $$$$ ZINC03348675 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 -9.7266 -16.4405 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6109 -15.4367 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5408 -15.4728 -2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5162 -14.5563 -1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5610 -13.5925 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6395 -13.5644 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6606 -14.4831 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4634 -12.6056 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 -13.0101 -0.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2641 -11.4858 -0.6495 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6267 -10.3497 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7549 -11.1791 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0197 -10.5143 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0528 -11.1538 -0.8457 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0569 -9.1744 -0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9104 -8.4421 -0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 -9.0301 -0.5123 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0086 -6.6887 -0.3749 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2483 -6.2837 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 -4.7916 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 -4.0728 -0.1108 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 -4.2560 -0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6930 -2.8661 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -2.2783 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 -0.9063 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -0.1147 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 -0.6963 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6377 -2.0736 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4055 0.0831 1.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 0.7837 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 0.7748 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0137 1.4840 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0341 2.2109 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1752 2.2257 0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2965 1.5140 1.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3514 -8.4884 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7364 -8.1342 -2.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8883 -8.5287 -2.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4986 -17.3210 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6596 -15.9960 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8287 -16.7304 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5070 -16.2200 -2.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6811 -14.5856 -2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6774 -12.8230 0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4984 -14.4600 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7844 -14.0161 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 -6.6268 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 -6.7758 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0741 -4.8340 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -2.8946 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 -0.4513 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2475 0.9578 0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 -2.5283 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3296 0.2105 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 1.4744 -2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7220 2.7684 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9729 2.7946 0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4069 1.5261 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1088 -9.1442 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2786 -7.5785 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0627 -7.5552 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1642 -8.2748 -3.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5619 -9.1077 -1.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC03348675 $$$$ ZINC03350803 -OEChem-08230709463D 70 74 0 0 0 0 0 0 0999 V2000 -2.3766 -4.3490 -2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -3.8594 -2.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3261 -4.5251 -3.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 -4.0786 -3.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -2.9655 -3.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 -2.2951 -2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 -2.7494 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 -1.1650 -1.6707 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -1.1586 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 -2.1150 -0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 0.2513 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 0.7547 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 2.1517 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 2.8645 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3036 4.1746 1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4469 4.7941 1.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6455 4.0936 1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7068 2.7817 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 6.0880 2.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 6.7492 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6380 0.9516 -1.1017 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 0.1251 -1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 0.6031 -2.7483 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5018 2.3867 -2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 3.0263 -3.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 2.3434 -3.8535 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8437 4.3571 -3.1001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8365 4.9676 -3.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 6.2445 -4.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 6.8435 -5.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7985 6.1743 -5.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0032 4.9006 -4.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0251 4.2983 -4.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 6.7666 -6.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8245 7.3194 -5.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8478 7.3753 -4.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9276 7.9417 -3.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9890 8.4441 -4.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9707 8.3849 -5.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8912 7.8239 -6.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 -4.8069 -4.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2643 -5.0684 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -3.5051 -1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8735 -4.8276 -2.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -5.3953 -3.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 -2.6172 -3.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9998 -2.2325 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 0.1233 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 2.3856 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 4.7237 1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5303 4.5801 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6384 2.2386 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2257 7.7743 2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8105 6.7564 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3916 6.2211 2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 2.5710 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 2.8140 -2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2980 4.8921 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 6.7675 -4.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4523 7.8351 -5.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9279 4.3802 -5.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1847 3.3071 -3.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0209 6.9793 -3.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9446 7.9885 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8339 8.8831 -3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8010 8.7780 -6.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8775 7.7776 -7.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 -5.5833 -4.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9608 -5.2620 -5.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3027 -4.1022 -5.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 47 1 0 0 0 0 8 22 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > ZINC03350803 $$$$ ZINC03351170 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 0.3216 -6.3933 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6239 -6.8596 -0.4607 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -5.9200 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 -6.3061 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8623 -5.3559 -1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 -4.0040 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 -3.6205 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 -4.5763 -0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6151 -2.9818 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9108 -3.1912 -1.1767 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5317 -2.0802 -1.3548 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6704 -1.0938 -1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 -1.6315 -1.3317 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 -0.9195 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7871 -0.4145 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4710 0.3179 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2892 -0.3705 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0818 0.3012 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0563 1.6613 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2382 2.3498 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 1.6780 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0549 0.6062 -1.7200 S 0 0 0 0 0 0 0 0 0 0 0 0 8.8614 0.5136 -1.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4276 1.8927 -2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6830 2.8445 -2.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7613 2.0684 -2.0865 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2918 3.3570 -2.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5501 4.4428 -1.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0695 5.7313 -1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3212 5.9557 -2.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1101 4.8760 -2.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5941 3.5590 -2.6753 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3818 2.4818 -3.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6324 2.7142 -3.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1425 4.0087 -3.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4056 5.0774 -3.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3760 -5.8565 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0514 -5.7246 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 -7.2432 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 -7.3521 -1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8633 -5.6570 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 -2.5760 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2867 -4.2801 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -1.5960 -1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 -0.0731 -2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 0.2620 0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -1.2610 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3091 -1.4332 0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 -0.2367 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8873 2.1852 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2182 3.4123 -0.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3688 2.2157 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2383 0.1122 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1630 -0.1383 -2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3527 1.2995 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5544 4.2919 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4701 6.5671 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7074 6.9629 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9993 1.4732 -3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2379 1.8832 -3.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1376 4.1662 -4.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8142 6.0750 -3.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > ZINC03351170 $$$$ ZINC03364076 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 -0.1370 -1.8438 3.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 -2.1359 2.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -1.5333 1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -2.1423 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -3.0444 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 -3.0360 1.5137 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 -0.4790 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0848 -0.4753 3.2422 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7951 0.5912 3.3389 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 1.3371 2.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7623 0.6844 1.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2801 1.1286 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 1.9652 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 1.3578 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 2.1257 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 3.5005 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0035 4.1074 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 3.3396 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4091 2.8894 1.9551 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 3.0660 3.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1564 4.3616 3.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0522 5.0935 2.4582 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9592 4.7070 4.4458 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6700 5.9058 4.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6493 6.8180 3.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4988 7.8698 3.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0143 7.6095 4.9203 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5165 6.3756 5.3585 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8314 5.7400 6.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9229 4.3557 6.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2291 3.7320 7.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4544 4.4853 8.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3687 5.8645 8.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0581 6.4937 7.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7750 9.0966 2.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7044 8.7294 1.7567 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4425 10.1626 3.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4585 9.6431 2.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -2.4943 4.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -2.0233 3.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 -0.8026 3.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 -1.9113 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2091 -3.6752 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 1.7231 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 0.2595 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 0.2838 0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3087 1.6515 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1267 4.1004 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0833 5.1815 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1114 3.8138 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 2.2325 3.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7242 3.0688 4.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 4.1216 5.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0772 6.7426 2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7514 3.7670 5.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2968 2.6550 7.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6974 3.9956 9.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5452 6.4502 9.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9913 7.5709 7.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6423 8.3400 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9042 9.6167 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2289 7.9699 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7804 10.4242 4.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6423 11.0499 3.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3804 9.7732 4.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9829 8.8836 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6583 10.5304 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7964 9.9047 3.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > ZINC03364076 $$$$ ZINC03374096 -OEChem-08230709463D 65 70 0 1 0 0 0 0 0999 V2000 -4.9227 0.8225 -1.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8822 0.0324 -0.1664 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9722 0.7193 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 -0.7125 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5673 -1.9254 -0.0761 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4168 -0.0310 0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1965 -0.7177 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1164 -1.9548 -0.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0905 -2.6413 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 -2.0686 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 -0.8224 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -0.1505 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1560 1.0657 1.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 1.5856 1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 -3.0365 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 -3.0610 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4396 -4.1452 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 -5.2055 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -5.1907 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7484 -4.1072 -0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 -3.8377 -1.1719 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9826 -0.9145 -0.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1452 -0.4864 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2362 0.6476 0.8236 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3009 -1.3896 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5178 -1.0688 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3473 -2.2637 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6699 -2.5773 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1580 -3.8225 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3490 -4.7771 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0421 -4.4878 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5228 -3.2275 0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3171 -2.6622 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9292 0.2514 1.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4577 1.0956 0.5438 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8781 2.3322 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7891 2.7230 2.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2115 3.9828 2.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7338 4.8496 1.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8288 4.4605 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4022 3.2040 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8676 1.3613 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0967 1.5333 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 0.1356 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4279 0.9351 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 -2.3869 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 -0.3836 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3910 0.9010 2.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 1.6940 1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8298 2.5584 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 -2.2346 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -4.1679 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4962 -6.0508 -1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -6.0224 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3033 -1.8386 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1801 -4.0661 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7485 -5.7574 0.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4224 -5.2387 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6911 0.0832 2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0616 0.7304 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3857 2.0445 2.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1383 4.2891 3.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0679 5.8324 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2366 5.1396 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4769 2.9004 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 33 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 40 2 0 0 0 0 39 63 1 0 0 0 0 40 41 1 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 M END > ZINC03374096 $$$$ ZINC03398298 -OEChem-08230709463D 71 75 0 0 0 0 0 0 0999 V2000 14.9050 7.4355 -10.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9345 8.3468 -9.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6564 9.5972 -10.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7667 10.4363 -9.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1477 10.0254 -8.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4288 8.7726 -7.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3236 7.9322 -8.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8079 8.3557 -6.7105 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2215 7.2318 -6.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1794 6.6164 -6.5243 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5202 6.7515 -4.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4446 5.8688 -5.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8612 5.4005 -6.1859 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8412 4.5606 -6.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3137 4.1369 -7.1462 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3717 4.1613 -4.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3601 3.3255 -4.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9716 3.1858 -3.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2597 4.2069 -2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 4.0709 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 2.9284 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9503 1.9091 -1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3170 2.0298 -2.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 0.7896 -0.8419 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9660 0.7292 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 -0.5750 0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -0.6606 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 -1.8572 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9872 -2.9676 1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3627 -2.8814 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 -1.6851 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4906 5.0821 -3.7469 S 0 0 0 0 0 0 0 0 0 0 0 0 10.3528 5.8172 -7.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8350 6.9534 -8.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3250 7.3643 -9.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3231 6.6394 -9.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8370 5.5048 -9.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3547 5.0917 -8.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9150 3.8545 -7.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9353 7.1853 -3.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2646 7.5294 -2.5715 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1734 10.9382 -7.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3814 6.8800 -11.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6998 8.0301 -10.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3358 6.7372 -9.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1356 9.9190 -11.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5522 11.4124 -9.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5414 6.9558 -8.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0796 8.8754 -6.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8404 2.7629 -5.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7690 5.1000 -2.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1156 4.8594 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9573 2.8285 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0951 1.2358 -3.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 1.5584 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8719 0.7971 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 0.2068 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 -1.9256 0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 -3.9023 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 -3.7489 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -1.6179 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0525 7.5174 -7.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9256 8.2502 -9.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7020 6.9606 -10.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6166 4.9410 -9.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3388 2.9846 -7.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9563 3.7273 -7.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8553 3.9569 -6.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7091 11.5621 -7.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6778 11.5721 -8.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4285 10.3406 -7.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 41 3 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 M END > ZINC03398298 $$$$ ZINC03407807 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 -9.6112 8.8019 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7012 9.1407 2.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3757 10.1984 3.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3691 9.6839 2.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4526 7.8977 3.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6061 6.8438 3.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6551 5.9150 4.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5156 6.3769 5.3547 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9934 7.6226 4.9279 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8599 5.7242 6.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9653 4.3401 6.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3005 3.6994 7.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5410 4.4357 8.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4415 5.8147 8.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1019 6.4608 7.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9563 4.7089 4.4442 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1369 4.3731 3.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0072 5.1200 2.4814 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 3.0696 3.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 2.9089 1.9730 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6238 1.3443 2.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8094 0.5817 3.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -0.4896 3.2294 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 -0.4795 2.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 0.6978 1.4599 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2293 1.1590 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 1.9972 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 1.3901 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3728 2.1593 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 3.5353 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0308 4.1420 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1014 3.3728 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5175 -1.5329 1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 -2.0087 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -2.9915 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -3.5065 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3154 -3.0414 2.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 -2.0531 2.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 -1.5951 3.7291 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.5602 8.4150 2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7909 9.7010 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1306 8.0484 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7274 10.4398 4.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5554 11.0975 3.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3247 9.8115 4.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8885 8.9304 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5488 10.5830 1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7208 9.9252 3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0171 6.7783 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7819 3.7647 5.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3790 2.6225 7.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8067 3.9328 9.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6299 6.3871 9.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0244 7.5378 7.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0600 4.1116 5.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0886 2.2416 3.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 3.0515 4.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 1.7570 -0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9792 0.2980 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 0.3152 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 1.6854 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 4.1363 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 5.2170 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 3.8468 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 -1.6083 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 -3.3599 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -4.2756 0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0730 -3.4481 2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 9 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 33 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 M END > ZINC03407807 $$$$ ZINC03428930 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 -7.0251 -3.6950 -5.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7095 -4.0213 -5.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 -2.8142 -5.1630 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.9270 -1.9697 -3.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9708 -2.5295 -2.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6083 -2.4629 -3.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -2.9201 -2.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 -3.3624 -1.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -2.8836 -3.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 -2.3758 -4.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 -2.3451 -4.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 -2.8165 -3.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -3.3209 -2.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7814 -3.3623 -2.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3717 -3.9184 -1.5528 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 -4.1473 -2.3747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 -4.9402 -0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -2.6840 -0.5242 N 0 0 3 0 0 0 0 0 0 0 0 0 3.1217 -2.5805 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -3.2330 1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9688 -2.4988 2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7648 -3.0975 3.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 -4.4304 3.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 -5.1645 3.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8053 -4.5660 2.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7312 -1.7411 -0.9043 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 -1.8993 -0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0015 -0.9684 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6303 0.1264 -1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 0.2905 -2.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 -0.6398 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -0.4328 -2.1490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0527 -2.4684 -6.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 -1.3210 -6.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -0.9846 -7.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4087 -1.7829 -8.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1880 -2.9229 -8.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0096 -3.2680 -7.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5152 -2.8640 -5.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8212 -3.4196 -6.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6762 -4.5689 -5.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1773 -4.7919 -5.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 -4.3813 -4.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 -1.9575 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6268 -0.9547 -4.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2300 -3.5669 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0530 -1.9410 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 -2.0083 -4.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 -1.9526 -5.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4464 -2.7907 -4.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 -3.7604 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1546 -3.0821 0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 -1.5299 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1127 -1.4575 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5305 -2.5239 3.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2061 -4.8994 4.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4575 -6.2060 3.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -5.1397 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3453 -2.7514 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0318 -1.0932 -0.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3716 0.8551 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0258 1.1467 -2.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3070 -0.6948 -5.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8393 -0.0949 -7.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 -1.5151 -9.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1538 -3.5443 -9.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6182 -4.1583 -7.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC03428930 $$$$ ZINC03515559 -OEChem-08230709463D 68 71 0 0 0 0 0 0 0999 V2000 -6.3355 4.5081 8.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7479 4.2777 6.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4475 5.1938 5.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2372 6.6535 6.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9449 4.8804 5.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8688 4.9669 4.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3475 5.6876 3.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 5.4819 2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8060 4.5506 1.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3317 3.8242 2.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8596 4.0386 4.1866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 4.3464 0.6075 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2275 3.4984 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 2.1274 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 1.2656 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 1.7712 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 3.1435 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 4.0041 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 0.8973 0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1422 -0.2918 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 -0.6375 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0481 -1.1920 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -2.4038 -1.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 -3.3172 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 -3.1111 -1.3028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -4.5998 -2.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6950 -5.6179 -2.5404 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1106 -7.0612 -3.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -7.1763 -3.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2740 -8.2752 -4.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 -9.3218 -4.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6815 -10.4729 -5.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 -11.4686 -5.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -11.3655 -5.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 -10.2659 -4.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5251 -9.2168 -4.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9948 -8.0682 -3.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1856 5.5481 8.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4023 4.2849 8.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 3.8555 8.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8977 3.2378 6.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 4.5010 6.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7356 7.3061 5.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6558 6.8176 7.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1704 6.8767 6.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0947 3.8405 5.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3635 5.0445 6.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4433 5.5330 5.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1355 6.4123 3.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1923 6.0456 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5468 3.0957 2.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4872 3.4772 5.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 1.7342 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 0.1985 0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1187 3.5374 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 5.0713 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8761 1.1464 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 -0.6759 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4832 -1.4497 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -5.1446 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 -4.3708 -3.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 -6.3783 -3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7762 -8.3474 -4.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3646 -10.5673 -5.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 -12.3521 -6.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5776 -12.1702 -5.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -10.1997 -4.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0410 -7.9748 -3.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 37 68 1 0 0 0 0 M END > ZINC03515559 $$$$ ZINC03651356 -OEChem-08230709463D 59 62 0 1 0 0 0 0 0999 V2000 -1.6238 -3.3788 -5.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -2.8183 -4.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4906 -3.0475 -3.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4237 -2.6123 -2.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 -2.0581 -1.9861 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8370 -2.8147 -1.6851 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6929 -2.8538 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0114 -1.6523 -0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 -1.7874 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4873 -1.3033 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 -1.4254 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7668 -2.0319 1.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 -2.5182 1.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3934 -2.3941 1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 -3.1152 3.1153 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 -3.2081 3.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8320 -3.8942 5.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7494 -4.2655 5.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7424 -4.1082 -0.9176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 -4.3868 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -5.6302 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 -6.1161 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5814 -5.1449 -1.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 -7.4369 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 -7.8906 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -9.1281 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9864 -9.9151 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7019 -9.4699 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -8.2368 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7413 -6.3368 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 -7.6916 1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 -8.3454 2.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 -7.6571 3.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9533 -6.3120 3.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 -5.6485 2.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 -2.8796 -6.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 -4.4493 -5.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -3.2068 -6.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5507 -3.3175 -3.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 -1.7479 -4.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 -1.6689 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 -0.7097 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4387 -0.8289 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 -1.0502 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7161 -2.1273 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 -2.7720 1.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6273 -3.7836 3.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3673 -2.2073 3.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 -7.2754 2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -9.4820 2.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4467 -10.8817 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9413 -10.0892 -1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8919 -7.8906 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6806 -8.2288 0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0021 -9.3956 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8219 -8.1721 4.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3154 -5.7801 4.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9866 -4.5984 2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9208 -4.0928 5.8236 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 59 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03651356 $$$$ ZINC03663873 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 -5.7715 3.1728 -0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 1.8350 -0.0718 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.1338 1.1423 -0.8481 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3387 -0.2150 -0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5744 -0.8078 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7219 -2.1662 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6423 -2.9399 -0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4058 -2.3638 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2461 -0.9931 -0.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9490 -0.3283 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9462 -0.9886 0.2060 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8826 1.0179 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6308 1.6458 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8041 1.5092 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 2.0744 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 2.7528 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 3.2852 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 3.1450 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 2.4653 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5543 1.9284 -1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 2.3295 -2.8902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 1.6205 -4.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3584 3.6718 -0.6169 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 4.3560 0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 4.8679 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1578 4.0790 0.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4559 4.5465 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7040 5.8071 0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 6.5982 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 6.1285 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5955 2.0880 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7025 2.1479 2.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1618 2.3799 3.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5141 2.5530 3.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4069 2.4936 2.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9470 2.2658 1.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8548 2.6783 3.0849 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.2595 2.8827 4.2153 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6415 2.6259 2.1565 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.4019 2.9944 -1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6732 3.7834 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 3.6935 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6675 1.6221 -1.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4191 -0.2113 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6861 -2.6290 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7703 -4.0017 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5669 -2.9716 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 0.9816 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7292 2.8633 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 3.8122 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8591 1.4013 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9054 1.5849 -4.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 0.6054 -3.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2455 2.1303 -4.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 5.1944 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 3.6692 1.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9636 3.0959 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 3.9283 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7178 6.1737 0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 7.5830 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 6.7465 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6460 2.0131 2.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4642 2.4264 4.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8730 2.7343 4.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6441 2.2234 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC03663873 $$$$ ZINC03663875 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 8.3966 2.9918 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4485 1.6044 0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4339 0.7798 -0.6376 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4044 -0.5990 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5459 -1.3739 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4612 -2.7442 -0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2428 -3.3488 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0971 -2.5906 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1702 -1.2067 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9777 -0.3516 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 -0.8503 0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1234 0.9881 -0.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9859 1.8050 -0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2431 1.8317 -1.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 2.6021 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5926 3.3039 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4164 4.0236 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6244 4.0576 -1.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 3.3556 -2.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 2.6320 -2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 3.3868 -3.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6830 2.6490 -4.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 4.7735 -1.1133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 5.4695 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1680 6.2014 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1697 7.5006 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3660 8.1701 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 7.5442 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 6.2470 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 5.5755 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8592 1.7421 1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8987 1.9234 2.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2750 2.0444 3.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6127 1.9951 4.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5733 1.8195 3.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1965 1.6928 1.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0055 1.7667 3.5487 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8520 1.6116 2.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3374 1.8783 4.7153 O 0 5 0 0 0 0 0 0 0 0 0 0 7.6771 3.6128 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3829 3.4530 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0928 2.8979 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0933 1.1888 -1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4981 -0.9095 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3516 -3.3492 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1901 -4.4216 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1496 -3.0668 0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5459 1.2894 -1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 3.2830 0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 4.5659 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 2.0907 -3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9686 2.7582 -5.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 3.0304 -4.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 1.5955 -4.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 4.7554 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 6.1852 0.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2365 7.9912 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 9.1835 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 8.0686 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4910 5.7579 0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 4.5620 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8540 1.9663 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5243 2.1812 4.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9070 2.0934 5.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9471 1.5556 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC03663875 $$$$ ZINC03666062 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 7.4371 -6.5023 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4108 -5.4157 -1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 -5.1522 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5467 -4.1555 -0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5285 -3.4217 -1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4481 -3.6884 -2.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3922 -4.6822 -2.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3285 -2.1512 -1.5877 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2817 -2.4128 -0.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -2.0503 -2.9868 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0299 -0.7265 -1.1180 N 0 0 3 0 0 0 0 0 0 0 0 0 3.8809 -0.2565 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7794 0.7700 0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4895 0.3811 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 1.3226 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 2.6530 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0485 3.0419 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 2.1004 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 0.0227 -2.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 -0.0949 -2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8647 0.6466 -2.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2199 1.5204 -3.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 1.6549 -3.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 0.9070 -2.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6367 1.0464 -2.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 0.3244 -2.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 1.9740 -3.6115 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 2.1125 -3.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1243 3.2284 -4.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6765 3.3995 -4.4490 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 4.7127 -5.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0147 5.2910 -5.9882 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 6.2974 -6.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 7.0007 -7.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 8.0055 -8.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7507 8.3673 -8.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6316 7.7000 -8.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 6.6932 -7.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 5.6028 -6.5396 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0397 -7.4472 -1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3429 -6.2481 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6710 -6.5974 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5026 -5.7253 0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 -3.9499 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4310 -3.1180 -3.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1133 -4.8878 -2.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8162 0.1927 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 -1.0985 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 -0.6584 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 1.0187 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0318 3.3879 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2668 4.0813 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 2.4041 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6532 -0.7705 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9395 0.5489 -3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7949 2.0992 -4.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3526 2.3378 -4.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 2.5499 -4.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0989 1.1740 -3.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 2.3590 -2.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5891 4.1669 -4.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 2.9818 -5.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1464 6.7435 -7.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8760 8.5273 -8.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 9.1620 -9.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 7.9698 -8.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 31 39 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 M END > ZINC03666062 $$$$ ZINC03669041 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -20.4230 15.6926 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0005 15.1425 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.8941 13.8274 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4716 13.2773 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3721 12.0490 0.9672 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1643 11.4247 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9984 10.2283 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7719 9.5939 1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7047 10.1535 0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8701 11.3534 0.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0985 11.9841 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4598 9.5106 0.9405 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.3967 8.1644 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4143 7.5085 0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0617 7.4740 0.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3077 5.6808 0.8152 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.6355 5.1424 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5410 5.8650 0.5998 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3117 5.3113 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 5.9699 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9059 5.2638 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9001 3.8709 0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1073 3.1882 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2766 3.8984 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9969 3.4745 0.6140 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 3.1677 0.1929 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 1.9973 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4735 1.5110 1.4506 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2367 1.3065 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 1.7869 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 1.1374 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 0.0219 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 -0.4965 1.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 0.1481 1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0365 -0.3695 2.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 -1.4849 3.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5587 -2.1209 3.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5526 -1.6453 2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.6553 15.8696 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.4989 16.6295 -0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.1283 14.9705 -0.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2952 15.8646 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7683 14.9655 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.5994 13.1053 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1263 14.0044 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7663 13.9994 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2394 13.1003 -0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8286 9.7931 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6429 8.6625 2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0393 11.7913 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2286 12.9151 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6434 10.0343 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4353 7.7562 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5743 7.7724 -0.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0300 7.0494 0.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 5.7955 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1248 2.1084 0.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9690 3.5230 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3555 2.6718 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8137 1.5258 -0.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 -0.4644 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0016 0.1137 2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5792 -1.8815 3.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 -3.0036 3.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4031 -2.1478 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M END > ZINC03669041 $$$$ ZINC03752647 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 6.8190 5.0066 2.3684 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5887 4.2276 1.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9024 3.4108 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5206 3.3623 0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 2.5240 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5092 1.7326 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8907 1.7879 -1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5900 2.6246 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9486 2.6737 -0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6642 1.7566 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1455 1.9564 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8202 1.2381 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1780 1.4253 -0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8633 2.3227 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1897 3.0369 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8308 2.8539 1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5657 1.0200 -2.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7844 0.1842 -2.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 2.4698 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 1.3350 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 1.7411 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 1.0401 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2043 1.7354 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 3.1266 0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 3.8276 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 3.1470 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 3.5625 -0.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 4.4863 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 1.0594 0.0190 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6683 0.2917 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 0.3088 2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1214 -0.4686 3.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 -1.2715 3.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 -1.2943 2.2111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 -0.5149 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 -0.0762 -0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 -0.4797 -1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 0.2988 -2.5717 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2390 4.3435 3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4875 5.6119 2.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1436 5.6586 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 3.9723 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 1.0797 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4057 1.9337 1.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3971 0.7356 0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2857 0.5337 -1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7043 0.8676 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9248 2.4662 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7250 3.7380 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3045 3.4118 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2038 -0.5130 -2.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1090 0.8014 -3.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4445 -0.3732 -3.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 -0.0387 -0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 3.6609 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 4.9063 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 0.9323 2.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -0.4529 4.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4728 -1.8822 4.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 -1.9223 2.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 -0.5336 0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1003 -0.1312 0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -0.7500 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 -1.7039 -2.0232 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 27 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03752647 $$$$ ZINC03752674 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 -10.9498 -1.2310 2.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8507 -0.5548 1.9486 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3090 0.3353 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9432 0.5512 1.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3905 1.4650 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2191 2.1608 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5803 1.9374 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1298 1.0291 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4725 0.8158 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.2551 1.5608 -0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7086 1.1951 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2440 0.1570 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.5760 -0.1818 -1.1698 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3751 0.5244 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8411 1.5662 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5077 1.9014 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9307 1.6999 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3348 2.9170 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8911 2.6861 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7771 3.5300 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5084 2.9864 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 1.6052 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 0.7645 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 1.2913 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9688 0.7177 0.1968 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1458 -0.2350 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 3.8021 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 4.2394 1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 3.8356 2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 4.2854 3.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8618 5.1292 3.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 5.5289 2.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 5.0859 1.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0289 4.2532 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2636 4.6318 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9041 3.8925 -2.2919 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2274 -1.7989 2.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4244 -0.4998 3.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5102 -1.9099 3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3055 0.0136 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7942 2.8717 -1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2201 2.4741 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1265 2.6270 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9294 1.3275 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6207 -0.3919 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9931 -0.9960 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4167 0.2621 -0.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.4654 2.1180 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0905 2.7153 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9084 4.6009 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3406 1.1898 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2825 -0.3046 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3311 3.1730 2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 3.9741 4.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 5.4765 4.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5676 6.1878 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3594 5.3978 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9850 4.1901 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4051 5.0089 0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8720 5.7904 -1.7051 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 25 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03752674 $$$$ ZINC03764523 -OEChem-08230709463D 66 72 0 1 0 0 0 0 0999 V2000 0.2578 7.9873 6.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 7.2899 5.8403 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8547 7.9509 4.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 9.0790 4.5957 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 7.3038 3.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 7.9861 2.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 7.3757 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4862 6.0906 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4579 5.4068 2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9341 6.0070 3.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 5.4303 -0.0094 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6229 5.9090 -0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5485 5.7089 -0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 4.6667 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8596 4.9260 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7643 3.9176 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1187 4.1873 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 5.4536 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6781 6.4538 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3238 6.1921 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3419 7.2573 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 7.1233 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9239 3.3936 -0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 3.0786 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6377 4.0033 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3753 3.5571 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 4.3329 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1550 2.1064 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.4082 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -0.8301 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6345 -2.1440 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7414 -2.0757 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -0.7794 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 -3.2267 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5040 -4.2628 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 -5.3406 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 -5.4007 -0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5677 -4.3863 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -3.2884 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8883 -2.2016 -1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 -1.2479 -1.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 1.5012 -0.0091 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 8.2416 6.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 7.3444 7.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8237 8.8994 7.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0548 8.9892 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0018 7.9023 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8503 4.4023 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 5.4737 4.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4091 2.9274 -0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8237 3.4085 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6334 5.6623 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0393 7.4395 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 7.1498 1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7786 8.2399 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 7.7848 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 7.4106 -1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 1.9355 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1419 -0.5186 0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -3.0428 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -4.2219 1.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2372 -6.1419 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0615 -6.2485 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3719 -4.4414 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 -2.2656 -2.8530 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 11 13 1 0 0 0 0 13 22 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 24 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 43 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 66 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03764523 $$$$ ZINC03771854 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 -6.3255 6.8411 4.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5359 5.7207 5.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 5.6173 4.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9010 6.6345 3.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 7.7574 3.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9028 7.8583 4.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 6.5219 2.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7800 5.8719 1.5301 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 5.6635 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 6.0154 1.0496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 5.0128 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 3.6142 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 3.0949 -1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3544 4.5022 -2.9809 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2128 5.7696 -1.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 7.1075 -1.8559 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 7.6324 -3.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 9.0861 -3.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0356 9.6534 -4.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1730 11.0185 -4.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0234 11.8372 -3.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7409 11.2950 -2.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6034 9.9205 -2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 9.2257 -0.4594 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 8.9270 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 9.1387 -1.8226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 8.9295 -1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1082 8.4730 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 8.2566 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 8.4907 0.3945 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4760 11.6160 -5.8475 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5932 12.8234 -5.9571 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6080 10.9001 -6.8240 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0032 1.6525 -2.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3393 0.8555 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 1.2737 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 2.6983 0.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2729 6.9216 5.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8662 4.9260 5.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 4.7419 4.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3557 8.5541 2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5198 8.7335 3.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 5.9285 3.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 7.5176 2.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 5.5914 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7286 6.9954 -3.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1483 9.0211 -5.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1292 12.9068 -3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6262 11.9406 -1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8094 9.1077 -2.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1665 8.2902 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 7.9016 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4243 1.5397 -3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 1.2881 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 -0.2107 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 1.0667 -1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0539 1.2334 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 0.5913 0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4740 2.7150 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0943 3.0406 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 37 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 35 1 0 0 0 0 34 53 1 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 36 37 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03771854 $$$$ ZINC03772252 -OEChem-08230709463D 76 80 0 1 0 0 0 0 0999 V2000 2.0514 8.8904 -7.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 9.2438 -6.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 7.9892 -5.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 8.3425 -3.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5327 7.0879 -3.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0869 7.4180 -1.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 6.4085 -0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8435 6.6581 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0071 5.6303 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 4.3537 0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 4.1035 -0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 5.1266 -1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7580 3.2344 1.8865 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3191 3.6007 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 2.0896 1.2281 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6088 1.3290 1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9133 2.5533 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4821 3.3696 1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5832 1.9819 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6268 2.1909 -1.5396 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5376 3.2565 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2777 1.6350 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7872 1.5912 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 1.0457 0.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 1.9090 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 1.9307 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 2.7909 -0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 3.6265 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7053 3.6152 1.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 2.7657 1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 2.7600 2.3289 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 2.3236 3.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 2.3214 4.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0897 1.8382 4.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 1.4028 5.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3738 0.9175 5.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3013 0.9196 5.1747 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 1.4815 -2.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3606 0.1131 -2.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8607 -0.5377 -3.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1560 0.1797 -4.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9556 1.5495 -5.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 2.1990 -3.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6388 -0.4563 -6.0748 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 9.7842 -8.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 8.4988 -7.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 8.1363 -7.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3877 9.6353 -6.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 9.9978 -5.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 7.5976 -5.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 7.2351 -5.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3717 8.7341 -4.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 9.0966 -3.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5331 6.6964 -2.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 6.3339 -3.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 7.6550 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4696 5.8241 2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 3.1065 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 4.9297 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 1.0085 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5226 2.5023 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6702 1.2461 -1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 0.0842 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5691 1.2783 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4741 2.8096 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 4.2916 0.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 4.2690 2.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 0.9920 3.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 2.6436 3.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 2.2491 6.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2916 0.5975 5.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 -0.4470 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0169 -1.6060 -3.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1860 2.1101 -5.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 3.2673 -3.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 0.4829 7.2066 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 5 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 6 1 0 0 0 0 5 54 1 0 0 0 0 5 55 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 57 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 58 1 0 0 0 0 12 59 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 28 29 2 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 76 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 42 2 0 0 0 0 41 44 1 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03772252 $$$$ ZINC03772409 -OEChem-08230709463D 69 74 0 1 0 0 0 0 0999 V2000 4.0113 4.6631 -2.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7703 5.3299 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 5.6779 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 6.3448 0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8242 7.3106 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 6.5734 1.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 7.1454 2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 7.5380 2.9011 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 7.2895 3.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0738 7.8326 4.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4600 8.0750 4.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5561 8.0872 3.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6690 8.3480 4.5653 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3425 8.5173 5.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9519 8.3612 6.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3392 8.4736 7.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1024 8.7499 8.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4753 8.9103 8.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0955 8.7958 7.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0258 8.4369 4.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7145 7.1046 4.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2293 6.5141 3.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 6.5667 1.8402 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 6.1462 0.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7947 5.5744 -0.5641 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3408 5.4993 1.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7792 4.3268 1.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 3.5487 2.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 3.9412 2.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8557 5.1170 2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 5.8933 1.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 5.5053 2.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0009 4.6541 2.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 5.4232 -1.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8786 6.3410 -2.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9530 4.1644 -2.0132 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 3.8863 -2.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0374 4.8036 -3.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9984 4.5279 -4.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9590 3.3355 -4.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 2.4177 -4.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 2.6896 -3.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2584 5.4186 -3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8381 3.9587 -2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1118 4.1297 -3.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 8.0841 4.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 7.9147 2.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2703 8.3490 7.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6295 8.8415 9.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0640 9.1266 9.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1652 8.9225 6.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9764 8.7061 2.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5866 9.1976 4.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7836 6.6365 5.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1602 6.9822 2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7229 5.5593 3.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 4.0183 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 2.6330 2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 3.3328 3.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3185 6.8068 0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0040 5.0790 2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0407 3.6669 2.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6070 4.5669 3.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 3.4513 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0713 5.7331 -2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 5.2425 -4.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 3.1204 -5.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 1.4873 -5.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 1.9722 -3.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 25 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 6 24 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 41 2 0 0 0 0 40 67 1 0 0 0 0 41 42 1 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 M END > ZINC03772409 $$$$ ZINC03778571 -OEChem-08230709463D 71 72 0 1 0 0 0 0 0999 V2000 0.6781 0.1405 5.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0606 -1.3398 4.4029 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 -1.9783 5.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1448 -2.0826 3.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7569 -0.7645 3.0826 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -0.1130 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 0.0520 2.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 0.4105 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1479 1.1035 -0.0388 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7075 1.8611 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6135 1.7573 -1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8102 1.0785 -2.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5127 1.6763 -3.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0097 2.9571 -3.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 3.6377 -2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 3.0378 -1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8906 3.7801 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 4.4941 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 5.3454 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9840 6.0594 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1537 6.9107 2.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5061 7.6247 2.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 8.4760 3.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 9.1900 3.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1955 10.0285 5.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 11.3432 5.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 12.1108 6.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5027 11.5668 7.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 10.2538 7.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7812 9.4846 6.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -0.1226 -0.7203 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4733 0.8668 -1.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5133 -0.0561 -2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 0.7658 -3.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 1.9665 -3.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1628 0.7708 5.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -0.1554 6.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 0.6956 4.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7151 -0.8964 3.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 1.1244 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 -0.4185 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4181 0.0796 -2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 1.1446 -4.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5547 3.4259 -4.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1964 4.6384 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 4.5141 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 3.0742 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2614 3.7550 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 5.1355 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 6.0845 1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5887 4.7040 2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7836 5.3203 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 6.7008 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 7.6498 2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 6.2693 3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 6.8856 2.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 8.2661 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8763 9.2151 3.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 7.8346 4.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8279 8.4509 3.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0712 9.8314 3.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 11.7694 4.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 13.1367 6.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6225 12.1677 8.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 9.8289 8.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1189 8.4588 6.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 1.4067 -2.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 1.5787 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0483 -0.5961 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -0.7681 -2.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4963 0.1640 -3.7777 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 34 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 71 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03778571 $$$$ ZINC03779711 -OEChem-08230709463D 71 74 0 0 0 0 0 0 0999 V2000 -6.6470 2.4408 3.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0351 3.6702 3.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7765 4.1539 2.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1375 3.4122 1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7484 2.1827 1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0036 1.6971 2.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1368 1.3717 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9433 0.5286 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3317 -0.2824 -1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4486 -0.1951 -1.9618 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8595 3.9415 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1965 5.2910 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9506 6.4417 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3437 7.6811 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 7.7759 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2137 6.6332 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8190 5.3797 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 4.1506 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 4.1094 0.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3166 2.8098 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 2.0509 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 2.8952 0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0664 2.3119 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 1.1166 0.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0960 3.1814 0.5603 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 2.6865 0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 3.8702 0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8753 3.3533 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8448 4.5369 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2802 4.0201 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4690 3.3386 2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9044 2.8217 2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8799 3.9941 2.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6912 4.6756 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2558 5.1924 0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8460 2.0613 4.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7561 4.2511 4.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 5.1126 2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4813 0.7366 2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9693 0.7157 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4356 2.0417 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1109 1.1846 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6445 -0.1414 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7971 4.0379 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2002 3.2519 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0170 6.3744 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9383 8.5788 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5101 8.7466 0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1486 6.7085 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4983 0.9730 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9269 4.1349 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5804 2.1242 1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6923 2.0374 -0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3299 4.4325 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 4.5193 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9853 2.7910 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0972 2.7042 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 5.0992 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 5.1861 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4734 3.3023 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 4.0564 3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7740 2.5034 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0975 2.1039 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0388 2.3362 3.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9025 3.6259 2.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6868 4.7119 3.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8843 3.9577 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3862 5.5108 0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1213 5.6780 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0626 5.9103 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4370 -1.1019 -2.0833 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 71 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03779711 $$$$ ZINC03780274 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -1.8685 2.9542 7.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6644 4.1341 6.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 3.8432 5.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2778 5.0232 4.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 4.7367 3.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6659 4.2993 2.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 4.0265 1.4231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9940 4.1753 1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0182 3.8857 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3415 4.0460 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 4.4964 2.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6465 4.7916 3.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 4.6310 3.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 4.9259 4.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 5.3204 5.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4350 3.7392 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1853 3.2051 -0.7294 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7077 4.0522 0.6476 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1620 4.6053 1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6856 4.8243 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9123 4.9212 0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8739 3.9027 -0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3491 3.5554 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 2.0497 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 1.4088 0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0116 0.0303 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1759 -0.7168 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 -0.0652 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4465 1.3138 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 -2.1974 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3225 -2.8634 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -4.2427 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0016 -4.9738 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 -4.3327 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -2.9388 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7151 -2.2476 1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -1.0367 2.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 2.8081 7.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 3.1614 7.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 2.0524 6.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 5.0359 6.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5654 4.2802 5.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 2.9415 4.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4190 3.6971 6.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 5.9250 5.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1788 5.1693 3.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 4.1620 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 3.5380 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6768 4.6184 2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8874 5.1384 4.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6619 5.5545 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9470 3.9010 2.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2313 3.9783 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9755 5.7526 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9260 4.6206 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6967 5.9258 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2705 2.8893 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6006 4.1423 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 3.8902 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 3.9592 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8279 1.9886 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 -0.4689 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 -0.6387 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3916 1.8196 -0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2516 -2.3006 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3478 -4.7553 -1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9523 -6.0527 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3621 -4.9090 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 -2.9590 2.7744 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03780274 $$$$ ZINC03780945 -OEChem-08230709463D 66 69 0 1 0 0 0 0 0999 V2000 4.3428 5.9404 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6470 6.2948 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5545 7.8161 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2393 5.6955 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 4.2463 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 3.5606 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 4.1571 0.0224 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 2.0860 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3726 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -0.6847 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4119 0.0209 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4022 1.3976 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 -2.0416 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -2.6771 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 -4.1959 -0.0418 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7018 -4.4899 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 -4.8763 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 -6.6731 0.0601 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1507 -7.1863 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 -8.4782 0.2387 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0053 -9.2960 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9583 -8.4470 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3162 -7.1133 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1864 -6.3846 0.2699 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6940 -6.5799 0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 -7.2429 1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9283 -6.7439 1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2697 -5.5825 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3296 -4.9175 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0445 -5.4094 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8660 -9.6077 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0320 -9.6395 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8789 -10.7250 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5701 -11.7862 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4139 -11.7644 1.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5607 -10.6828 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 -4.5934 -1.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 6.3446 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 6.3674 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4087 4.8566 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 5.8906 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 8.0687 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 8.2432 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9815 8.2204 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 6.0304 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 6.0214 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9587 1.9006 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -0.5560 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 -0.5117 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 1.9450 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0537 -2.3737 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 -2.3832 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3103 -4.5823 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -4.5731 0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3783 -8.1471 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6665 -7.2585 1.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2744 -5.1936 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6022 -4.0114 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3115 -4.8895 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2719 -8.8140 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7828 -10.7490 -0.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2348 -12.6355 0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -12.5961 1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6591 -10.6668 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 -4.3632 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 M END > ZINC03780945 $$$$ ZINC03782704 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 10.9779 11.0663 -0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1565 9.8365 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6743 10.1072 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8528 8.8774 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3929 9.1441 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8923 10.2177 -1.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5078 10.1655 -1.3123 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 8.9748 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8678 8.6127 -0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 8.1880 -0.4601 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1779 7.9340 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 6.9235 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2580 5.9853 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 6.0675 -1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0488 5.2109 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1529 4.2611 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 4.1869 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 5.0451 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 3.3383 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 3.3014 1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 2.4401 1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 1.6120 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 1.6295 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 2.4938 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1495 2.5212 -2.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1463 3.1859 -2.8026 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6821 11.2597 -1.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2499 12.1631 -0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4001 12.7931 -0.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 13.6347 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9015 13.8541 1.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 14.7060 2.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7605 15.3478 3.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0444 15.1353 2.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2612 14.2803 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8317 11.2783 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6534 11.9233 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0338 10.8734 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3027 9.6245 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4810 8.9795 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5281 10.3192 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3498 10.9642 -0.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9990 8.6654 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1773 8.0205 -1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 6.4332 -1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4055 7.1914 -2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 6.8038 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 5.2758 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 3.4565 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2726 4.9856 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 3.9468 1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 2.4150 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 0.9456 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 0.9780 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 11.8412 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7991 10.8486 -2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5641 12.9249 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7506 11.5642 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 13.3562 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6886 14.8736 2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 16.0166 3.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8784 15.6383 3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 14.1148 1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 1.8089 -3.6043 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 64 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03782704 $$$$ ZINC03784421 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 3.9765 -5.1228 -4.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 -4.9344 -5.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -4.3555 -4.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -3.7751 -3.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3634 -2.2763 -3.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 -1.6959 -2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -1.1382 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2763 -0.4328 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 0.9248 -0.2894 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1660 1.1588 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0431 0.0968 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3994 0.3221 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9154 1.6049 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0712 2.6850 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6699 2.4713 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8548 3.5085 -0.5327 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5458 3.3434 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 1.9956 -0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6112 1.8169 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2166 2.9250 -0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3536 4.2706 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6946 4.4532 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 5.1266 -1.1527 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 4.4575 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9396 4.9652 -1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 3.0820 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 2.0128 -0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 1.2953 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 0.3022 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5362 0.0072 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3303 0.7098 -2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3820 1.7097 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6248 4.0455 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8821 4.9884 -0.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0231 -1.7570 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9117 -5.4119 -6.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6806 -5.7805 -3.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8118 -5.5681 -4.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2785 -4.1560 -3.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 -4.2943 -5.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6162 -3.9288 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -4.2692 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4062 -2.1226 -3.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 -1.7822 -3.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -1.1839 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 -0.9816 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -0.3840 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -0.9075 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0684 -0.5089 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9810 1.7637 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1846 0.8289 -0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1127 5.4448 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 1.5212 1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 -0.2499 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 -0.7748 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 0.4743 -2.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2226 2.2574 -2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 -0.8242 -1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 -2.5881 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 -1.9029 -0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7826 -4.5666 -7.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 -5.8634 -6.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 -6.1511 -6.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9545 4.2433 -0.2592 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 18 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 22 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 26 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03784421 $$$$ ZINC03785209 -OEChem-08230709463D 71 73 0 1 0 0 0 0 0999 V2000 3.6674 12.0940 -2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9404 13.2767 -2.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2548 13.8029 -4.1532 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0519 13.2107 -4.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0122 13.7449 -5.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6881 12.7095 -5.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9072 14.5564 -4.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9934 15.9360 -4.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 16.6800 -3.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1170 16.0448 -3.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 14.6659 -3.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1946 13.9218 -3.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2910 12.4183 -3.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 11.8376 -2.6395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3489 10.3105 -2.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 9.7259 -1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7715 8.1995 -1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 7.6149 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 6.0885 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7104 5.5039 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6179 4.0005 1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6806 3.2574 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5959 1.8784 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 1.2423 0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3836 1.9857 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4703 3.3645 1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 14.4226 -6.6794 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 13.2240 -7.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 12.0264 -6.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5650 11.0931 -7.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1825 11.3454 -8.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9403 12.5512 -9.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1021 13.4782 -8.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0858 10.3431 -9.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6212 10.5634 -10.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7081 15.2335 -4.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5612 15.8157 -2.9673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3007 11.7009 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 11.3464 -3.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 12.3324 -2.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 16.4322 -4.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 17.7575 -3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 16.6262 -2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 14.1698 -2.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 12.0401 -4.7825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 12.1226 -3.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2607 12.1417 -1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 12.2077 -2.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 10.0043 -3.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 9.9454 -2.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2613 10.1011 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 10.0215 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 7.8243 -2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2674 7.9039 -1.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 7.9901 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 7.9105 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7981 5.7133 -1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1551 5.7929 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 5.8791 1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 5.7995 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 3.7543 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 1.2978 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3822 0.1649 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5146 1.4890 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 3.9450 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 11.8341 -5.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7497 10.1630 -6.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4153 12.7487 -10.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9144 14.4091 -9.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 9.1820 -8.4448 O 0 5 0 0 0 0 0 0 0 0 0 0 4.2751 15.8609 -5.0582 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 24 25 2 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 35 2 0 0 0 0 34 70 1 0 0 0 0 36 37 2 0 0 0 0 36 71 1 0 0 0 0 M CHG 2 70 -1 71 -1 M END > ZINC03785209 $$$$ ZINC03786176 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 8.1135 7.2626 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 6.8238 2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1179 7.1547 3.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 6.7160 4.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 6.9451 5.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 8.0558 6.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 7.9011 6.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 6.6738 6.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 6.0264 5.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 4.6347 5.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6535 3.7383 6.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 3.1852 7.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 2.3632 8.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7141 2.0928 8.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5428 2.6536 7.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0100 3.4708 6.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2351 1.2844 9.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6538 1.1132 9.2299 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1335 2.0487 8.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1081 0.7201 10.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3566 -0.1663 11.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7756 -0.5303 12.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9415 -0.0009 13.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6903 0.8896 12.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2735 1.2502 11.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 0.0324 8.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1751 -0.5332 7.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 5.9916 7.1100 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 7.4316 7.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 7.0733 8.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 7.2588 7.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 6.9259 8.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 6.4156 9.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4801 6.2357 10.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7222 6.5649 9.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 6.0921 10.4115 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0356 6.3038 9.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9921 7.0268 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2473 6.7366 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9315 8.3369 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2175 7.3498 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5332 5.7495 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 6.6288 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 8.2291 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 7.2968 5.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6127 5.6569 4.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 4.5323 4.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 4.3499 5.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 3.3956 7.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.9316 8.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6030 2.4483 7.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 3.9046 5.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4438 -0.5771 10.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -1.2262 13.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2675 -0.2832 14.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6011 1.3032 12.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8585 1.9459 10.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 7.7389 8.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 8.2505 7.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4235 7.6602 6.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 7.0669 7.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 5.8390 11.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 6.4247 10.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9857 5.7081 8.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9077 6.0055 10.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 7.3594 9.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3218 -0.3019 8.0849 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 67 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03786176 $$$$ ZINC03786667 -OEChem-08230709463D 71 73 0 1 0 0 0 0 0999 V2000 -2.2593 -1.6180 -2.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5877 -1.9989 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 -1.0627 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4026 -1.4436 1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 -0.5215 2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 0.6510 2.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 1.4989 3.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7606 1.1698 4.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4410 -0.0049 3.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0014 -0.8508 2.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 2.0919 5.2788 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2845 1.8768 5.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 1.8783 6.5353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1122 3.4821 4.8346 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9246 4.4661 5.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 4.1284 6.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6637 5.0997 6.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5428 6.4271 6.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6039 6.7628 5.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7981 5.7874 4.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 8.1922 5.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4037 7.4709 7.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2221 8.6395 6.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3918 7.1297 7.9276 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2645 8.1099 8.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8505 9.4315 8.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7151 10.3977 8.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9896 10.0492 9.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4075 8.7334 9.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5487 7.7596 8.8275 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9582 6.4649 8.7548 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2879 6.1794 9.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5660 4.6830 9.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9897 4.3773 9.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2636 2.9033 9.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4079 2.1724 8.9144 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 -0.5896 -2.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9126 -2.2850 -3.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3407 -1.7081 -2.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 -1.9088 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8440 -3.0273 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1556 -1.1528 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8179 -0.0343 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6589 -2.4719 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3213 -1.3534 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 0.9061 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 2.4169 3.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3158 -0.2621 4.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 -1.7688 2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7401 2.5453 7.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 0.8440 6.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 2.0935 6.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4611 3.7162 4.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9519 3.1029 6.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3879 4.8373 7.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0697 6.0468 4.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 8.7382 5.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 8.2145 4.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 8.6576 5.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4984 6.2052 8.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8542 9.7059 8.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3930 11.4268 9.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6604 10.8069 9.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4035 8.4646 9.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3933 6.4615 10.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9985 6.7456 8.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4606 4.4009 7.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8553 4.1168 9.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0951 4.6594 10.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7003 4.9435 8.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4582 2.4026 9.7063 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 71 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03786667 $$$$ ZINC03788101 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 0.2322 3.0484 -2.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7732 3.1382 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1189 2.6387 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 2.7270 0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2615 3.7593 1.3911 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 3.5068 2.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 4.2527 3.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7830 3.7178 4.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 2.4212 3.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7092 1.6652 2.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 2.2040 2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 1.7379 0.9741 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 0.4225 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -0.5509 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1268 -0.7096 0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 -1.5952 1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 -2.3395 2.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -2.1794 2.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6050 -1.2865 2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 -3.2963 2.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1333 -4.6467 2.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 -5.5347 3.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 -5.0922 4.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5245 -3.7584 4.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6742 -2.8464 3.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 -1.4196 3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2469 -0.6106 2.9665 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 1.8543 4.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2187 0.9811 4.3073 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0504 0.6743 5.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1505 -0.1810 5.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8101 -0.2760 6.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4005 0.4688 7.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3190 1.3189 7.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6358 1.4292 6.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5455 2.1666 6.0245 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7679 3.1068 6.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 5.6492 3.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 2.0123 -3.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 3.4043 -3.8779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 3.6648 -2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6426 2.5218 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 4.1743 -1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1940 1.6025 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7505 3.2550 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 4.2982 4.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0704 0.6654 2.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 0.0697 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8360 0.5008 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4641 -0.1361 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9949 -1.7150 0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1021 -2.7528 3.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -1.1614 2.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2073 -4.9998 2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7290 -6.5816 3.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8415 -5.7962 4.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4539 -3.4202 4.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4777 -0.7655 4.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6592 -0.9372 6.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9327 0.3823 8.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0047 1.8961 8.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 4.1188 6.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8667 2.8460 7.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7185 3.0554 6.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8844 6.3631 3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 5.8694 4.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 5.7253 3.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 -1.0133 3.8227 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 68 1 0 0 0 0 28 36 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03788101 $$$$ ZINC03790035 -OEChem-08230709463D 75 77 0 0 0 0 0 0 0999 V2000 0.6354 4.0771 3.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 4.8965 2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 5.1739 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2879 5.9578 1.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0931 7.2838 2.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 3.8479 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 3.0758 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 3.5404 1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 1.1049 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 -0.2807 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 -1.0380 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6723 -0.4249 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 0.9670 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 1.7317 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0803 1.6254 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1988 0.8876 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5168 1.5457 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6776 0.7731 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9070 1.4065 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9399 2.7919 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7527 3.4957 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5932 2.8707 0.2243 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7859 4.9993 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1424 5.4480 0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2865 6.8671 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7721 7.2317 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9264 8.7511 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4120 9.1157 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5640 10.6123 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5958 11.3750 1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7304 12.7482 1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8431 13.3578 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8170 12.5945 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6772 11.2217 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 5.9811 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 6.3016 1.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 3.8795 4.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 3.1324 2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 4.6355 3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 5.8412 3.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 4.3381 2.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 5.3740 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 6.1554 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 7.8422 2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 7.8676 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 7.0862 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 3.2641 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 4.0455 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 1.5243 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -0.7670 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 -2.1138 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5704 -1.0205 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6587 2.8077 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1470 2.7012 0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1322 -0.1882 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6156 -0.3029 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8214 0.8362 0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8845 3.3154 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2482 5.4290 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3129 5.3147 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7800 7.3357 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8446 7.2213 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2787 6.7632 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2140 6.8775 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4198 9.2197 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4845 9.1053 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9186 8.6471 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8539 8.7615 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5119 10.8984 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7512 13.3446 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9520 14.4303 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9054 13.0706 -2.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6568 10.6254 -2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9378 6.3439 -0.6303 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 71 1 0 0 0 0 33 34 2 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 37 2 0 0 0 0 36 75 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03790035 $$$$ ZINC03790038 -OEChem-08230709463D 75 77 0 0 0 0 0 0 0999 V2000 1.1642 7.0639 -2.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 5.8280 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 5.0262 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3073 4.5888 -3.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8274 3.7173 -3.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 3.7903 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 3.0006 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 3.3881 -1.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 1.1957 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 -0.1916 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6486 -0.8595 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -0.1549 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 1.2394 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 1.9138 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 1.9954 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2553 1.3444 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5200 2.1000 0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7357 1.4175 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9137 2.1418 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8421 3.5254 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6054 4.1373 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4963 3.4268 0.2242 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5251 5.6388 0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8439 6.1887 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8807 7.6143 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3345 8.0900 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3739 9.6164 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8277 10.0921 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8665 11.5955 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8400 12.3618 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8706 13.7407 0.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9385 14.3545 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9703 13.5858 -1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9343 12.2072 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9732 15.7023 -0.3475 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 5.8846 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 6.1222 -1.7498 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3559 7.6848 -2.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 7.6351 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9286 6.7523 -3.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 6.1397 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 5.2071 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2356 4.0176 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 5.4693 -3.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 4.2885 -3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9430 2.8368 -2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 3.4056 -4.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 4.1020 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9942 3.1695 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 1.5155 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -0.7493 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6626 -1.9371 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7754 -0.6808 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 2.9912 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 3.0730 0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2700 0.2668 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7549 0.3400 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8685 1.6423 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7446 4.1186 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9560 6.0296 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0303 5.9146 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3396 8.0461 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4140 7.9311 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8756 7.6582 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8012 7.7732 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8328 10.0482 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9072 9.9332 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3688 9.6603 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2944 9.7753 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7912 11.8828 2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8457 14.3393 1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0229 14.0635 -2.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9587 11.6074 -2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 6.3853 0.1844 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 13 14 2 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 55 1 0 0 0 0 16 17 2 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 21 22 2 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 29 70 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 71 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 37 38 2 0 0 0 0 37 75 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03790038 $$$$ ZINC03790475 -OEChem-08230709463D 55 59 0 0 0 0 0 0 0999 V2000 2.3610 1.2497 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 0.0296 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9326 -0.6415 1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 -0.0868 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 1.1452 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 1.8050 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -0.7990 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -2.1313 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7257 -2.3593 -0.2635 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 -1.2511 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5131 -0.2761 0.2592 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8715 -1.0909 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5012 -1.3706 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9967 -1.2103 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5066 -0.9038 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -3.1232 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 -2.7727 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8842 -3.6969 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7254 -4.9783 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5463 -5.3324 0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4714 -4.4115 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7267 -5.8881 -0.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9124 -5.4572 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9034 -6.5915 -1.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5611 -7.8152 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4465 -8.8546 -0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 -8.6461 -1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6527 -9.6678 -1.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8458 -9.4270 -2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1271 -8.1791 -2.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2196 -7.1665 -2.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9759 -7.3766 -1.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -6.4025 -1.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2842 1.7708 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8360 -0.3981 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -1.5915 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4661 1.5798 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6391 2.7575 -0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1091 -0.0726 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2669 -1.7939 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2636 -2.3888 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1058 -0.6675 1.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -1.7774 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -3.4250 -1.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -6.3301 0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -4.6876 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 -5.1497 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3488 -4.6155 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5965 -7.9417 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -9.8100 -0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 -10.6389 -1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5838 -10.2134 -2.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0809 -8.0128 -3.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4538 -6.2052 -3.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7624 -1.4080 2.2064 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 2 0 0 0 0 14 55 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03790475 $$$$ ZINC03790843 -OEChem-08230709463D 61 63 0 0 0 0 0 0 0999 V2000 -2.2321 4.1612 5.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 2.9025 4.6418 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 2.4640 3.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 1.2501 2.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 0.8068 1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 2.7793 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 3.2297 2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 1.0992 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 1.6061 -3.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 1.1452 -4.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 1.5092 -6.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 2.2965 -6.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 2.6430 -7.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 2.2009 -8.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 1.4575 -8.4693 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 1.1030 -7.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 0.2753 -7.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -0.1177 -8.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -0.9409 -8.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -1.2713 -7.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 2.5787 -9.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 4.1400 -10.4344 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 4.4502 -12.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 5.7358 -12.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 5.7174 -13.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0409 6.8959 -13.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6754 8.0942 -13.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 8.1138 -12.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 6.9319 -12.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 9.2844 -12.6154 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 4.1115 5.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 4.9400 4.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 4.3921 6.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 0.6521 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 -0.1379 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 3.3727 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 4.1750 3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 1.4765 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 0.0093 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 1.2288 -3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 2.6960 -3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 2.6299 -5.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 3.2527 -7.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 -0.0181 -6.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 0.1757 -9.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 1.7944 -10.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 2.6980 -9.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 3.6266 -12.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 4.5302 -11.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 4.7815 -13.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8442 6.8803 -14.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 9.0148 -14.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 6.9454 -11.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -1.3337 -9.5415 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03790843 $$$$ ZINC03790846 -OEChem-08230709463D 61 63 0 0 0 0 0 0 0999 V2000 -2.2321 4.1612 5.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 2.9025 4.6418 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 2.4640 3.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 1.2501 2.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7195 0.8068 1.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 2.7793 1.8178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 3.2297 2.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 1.0992 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 1.6061 -3.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 1.1452 -4.9056 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 1.5092 -6.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7859 2.2965 -6.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 2.6430 -7.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6491 2.2009 -8.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5676 1.4575 -8.4693 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 1.1030 -7.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1752 0.2753 -7.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7553 -0.1177 -8.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 -0.9409 -8.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -1.2713 -7.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 2.5787 -9.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 4.1400 -10.4344 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2121 4.4502 -12.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6710 5.7358 -12.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3103 6.9325 -12.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 8.1124 -12.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 8.0944 -13.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0425 6.8970 -13.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 5.7177 -13.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 4.1115 5.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 4.9400 4.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8190 4.3921 6.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 0.6521 3.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 -0.1379 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 3.3727 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 4.1750 3.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 1.4765 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 0.0093 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 1.2288 -3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 2.6960 -3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 2.6299 -5.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 3.2527 -7.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6033 -0.0181 -6.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3272 0.1757 -9.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9670 1.7944 -10.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 2.6980 -9.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 3.6266 -12.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2931 4.5302 -11.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1976 6.9461 -11.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3083 9.0479 -12.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 9.0158 -14.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 6.8829 -14.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0417 4.7822 -13.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5438 -1.3337 -9.5415 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03790846 $$$$ ZINC03791015 -OEChem-08230709463D 68 71 0 0 0 0 0 0 0999 V2000 1.0923 2.0857 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 1.3585 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0465 -0.0208 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1815 -0.6817 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 0.0569 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3135 1.4358 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 -2.1623 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8746 -3.0141 1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0489 -4.2585 0.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5252 -4.2639 -0.6571 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -2.9721 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 -2.5190 -2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4749 -2.9818 -3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9115 -2.5507 -4.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -1.6703 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6037 -1.2121 -3.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -1.6307 -2.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8490 -5.4542 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2802 -5.8980 -1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5763 -7.2099 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 -7.6537 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3035 -8.9657 -2.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7347 -9.4095 -1.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0308 -10.7214 -2.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4619 -11.1653 -2.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7580 -12.4772 -3.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1676 -12.9143 -2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8640 -12.2452 -2.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3871 -2.5779 2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 -1.4111 2.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4221 -1.0072 4.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 -1.7641 4.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 -2.9258 4.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 -3.3363 3.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 3.1652 -0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 1.8714 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -0.5875 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -0.4494 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 2.0089 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 -3.6726 -3.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -2.9046 -5.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3151 -1.3389 -5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4331 -0.5249 -3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6648 -1.2718 -1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1569 -6.2574 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 -5.2203 -2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -5.1308 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3902 -6.0466 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -7.9771 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -7.0613 -2.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7060 -6.8866 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 -7.8024 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6049 -9.7328 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 -8.8170 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 -8.6424 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8447 -9.5582 -0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3322 -11.4886 -2.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9207 -10.5728 -3.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1605 -10.3981 -2.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5720 -11.3139 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0594 -13.2443 -2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6480 -12.3285 -4.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 -0.8219 2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8025 -0.1008 4.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 -1.4466 5.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 -3.5129 4.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -4.2433 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6496 -14.0470 -3.3576 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 11 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 2 0 0 0 0 27 68 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03791015 $$$$ ZINC03793079 -OEChem-08230709463D 61 65 0 1 0 0 0 0 0999 V2000 -10.1386 -4.1136 -7.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8891 -2.9109 -8.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9207 -2.0598 -7.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1557 -2.3933 -6.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4112 -3.6168 -5.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4187 -4.4708 -6.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6448 -3.9489 -4.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6820 -3.0694 -4.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4825 -1.8831 -5.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2016 -1.5747 -6.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4157 -0.9259 -4.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7682 -1.4600 -3.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 -0.7142 -2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 -1.1738 -1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0913 -0.4173 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7458 0.8040 -1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4215 1.2662 -2.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4281 0.5054 -3.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 1.5711 -1.1789 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.3572 2.8595 -1.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 2.6489 -2.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 2.7087 -2.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0363 2.5120 -3.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 2.2628 -4.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 2.2091 -5.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 2.4024 -4.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7401 2.0563 -5.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4342 1.8393 -6.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 2.7791 1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 3.2284 2.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 2.4661 3.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3666 1.2547 2.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7189 0.8081 1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3451 0.5086 3.5147 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.9135 -4.7708 -7.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4737 -2.6503 -8.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7403 -1.1317 -8.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6210 -5.4056 -5.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8134 -4.8731 -4.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0765 -3.2936 -3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8712 0.0327 -4.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6826 -0.7846 -5.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3713 -2.1237 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5690 -0.7757 -0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1567 2.2182 -3.3021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9503 0.8623 -4.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 3.3036 -2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0149 3.5265 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3168 2.9056 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0762 2.5544 -3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0651 2.0164 -6.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 2.3608 -4.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 3.3735 1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 4.1735 3.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 2.8153 4.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 -0.1367 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0387 2.1087 -5.3778 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03793079 $$$$ ZINC03793151 -OEChem-08230709463D 61 65 0 1 0 0 0 0 0999 V2000 6.3815 13.3987 -1.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1695 13.8526 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2772 12.9643 -2.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 11.6221 -2.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8068 11.1674 -2.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7009 12.0564 -1.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 10.6537 -3.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 10.0754 -4.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 9.2875 -4.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 8.7535 -5.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3264 9.0148 -7.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1961 9.8070 -7.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 10.3375 -6.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 9.5422 -2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 8.6559 -2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 7.8398 -1.2167 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 8.1756 -1.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1139 9.2252 -2.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 7.5090 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 6.0123 -0.7886 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1314 5.8650 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0533 5.3258 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 3.8935 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 3.2000 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4649 3.8868 -0.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6643 3.1875 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6787 1.8095 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 1.1151 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 1.8084 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1228 1.1270 -0.7084 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2060 -0.2979 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 -0.8764 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -0.1437 -0.9347 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5249 5.3887 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0789 14.0929 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9199 14.9013 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 13.3189 -3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0548 10.1181 -2.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6479 11.7019 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 11.1754 -3.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8133 9.0864 -3.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7891 8.1343 -5.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 8.5997 -7.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 10.0112 -8.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 10.9564 -6.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 8.6493 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 9.7232 -2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 7.9332 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 7.6551 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 5.3138 1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8717 5.8633 -0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3955 3.9114 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 3.3462 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5948 3.7275 -0.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6165 1.2752 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 0.0364 -0.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -0.5856 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -0.6786 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6863 5.6734 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 5.7566 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3470 -2.2057 -0.9868 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 40 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03793151 $$$$ ZINC03793161 -OEChem-08230709463D 61 65 0 1 0 0 0 0 0999 V2000 0.1559 -2.7081 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 -1.9162 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -0.5535 -1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 0.0172 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -0.7740 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 -2.1373 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 2.1222 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6627 3.3451 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8876 3.9112 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 3.2587 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 2.0383 -1.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1880 1.4701 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 1.7592 1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 1.7905 2.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 2.0494 3.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 2.1775 3.3296 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5367 1.9966 1.9457 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5104 2.4613 4.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 3.6995 3.7874 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5830 4.5332 3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3503 4.0670 4.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9301 5.4292 4.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3471 5.4478 2.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8968 4.5218 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 4.6035 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1693 5.6021 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6277 6.5310 1.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2182 6.4546 2.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6689 7.3672 3.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5597 8.3732 2.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9504 9.2880 4.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5112 9.0980 5.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 3.4022 2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 -3.7728 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -2.3621 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 0.0652 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5045 -0.3275 1.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5983 -2.7560 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7904 1.9438 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9789 3.8566 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1612 4.8646 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 3.7023 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0934 1.5285 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 0.5166 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 1.6357 2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 2.1383 4.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 1.6080 4.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 2.6437 5.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1407 3.3164 4.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9057 4.1178 5.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 6.1983 4.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7976 5.6356 5.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9530 3.8780 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4831 5.6573 -0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3023 7.3137 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0639 8.9514 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4523 7.9008 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2055 3.2897 1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5281 2.4751 2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7865 10.3140 3.9043 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 40 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03793161 $$$$ ZINC03793171 -OEChem-08230709463D 59 63 0 1 0 0 0 0 0999 V2000 4.4246 3.8543 3.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7459 4.9014 2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 4.6585 1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7178 3.3686 1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 2.3208 1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2491 2.5642 2.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7873 3.1038 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 2.6397 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2221 1.4132 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9507 0.9858 -2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0491 1.7885 -3.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 3.0173 -3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 3.4430 -2.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 2.0366 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5418 2.1679 0.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0008 1.0024 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0591 0.2099 0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 0.8207 0.7509 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4471 0.6279 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0135 0.0736 -0.2995 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8590 0.7957 -1.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5125 -0.2045 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0949 -0.5255 -1.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 -1.5930 -2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0026 -1.9156 -1.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3013 -2.9011 -2.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8757 -3.5634 -3.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1612 -3.2464 -3.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8637 -2.2635 -3.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1288 -1.9510 -3.6557 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6669 -2.6755 -4.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0679 -2.1965 -5.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5555 -1.3241 -4.3653 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3142 -1.2389 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 4.0441 4.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 5.9092 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3620 5.4765 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2528 1.3124 1.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 1.7460 3.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 4.0198 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1480 0.7875 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 0.0259 -2.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 1.4557 -4.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4938 3.6445 -4.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 4.4030 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 -0.1309 1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0138 1.5106 1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6580 -1.0540 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0064 0.6755 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0903 0.3769 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1207 -0.8749 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2961 -3.1512 -2.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3215 -4.3274 -4.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 -3.7626 -4.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0437 -2.5109 -5.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6873 -3.7393 -4.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2780 -1.0338 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 -1.8988 0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7740 -2.7389 -6.0487 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 40 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 34 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03793171 $$$$ ZINC03793173 -OEChem-08230709463D 59 63 0 0 0 0 0 0 0999 V2000 9.6166 -6.0176 4.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3891 -7.0034 3.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1523 -7.1053 3.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 -6.2215 3.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3720 -5.2325 4.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6073 -5.1338 5.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 -6.3323 2.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 -6.6917 3.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4646 -5.8108 4.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5076 -6.1384 5.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8489 -7.3513 5.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1434 -8.2344 4.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 -7.9046 3.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4375 -5.0131 2.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2983 -3.7906 2.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 -2.8783 2.0506 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9121 -3.4924 0.7935 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 -4.8032 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5879 -2.8298 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2678 -2.1148 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -0.8298 -0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9648 -0.1284 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 1.2636 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 1.8950 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 1.1514 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4218 -0.2362 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 -0.8772 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8872 -2.3795 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 -2.8751 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -0.9623 0.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7860 -0.2330 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 -1.1980 0.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7265 -2.3882 0.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5830 -5.9378 5.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1778 -7.6936 3.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9746 -7.8752 2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5848 -4.5392 4.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7851 -4.3634 5.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8297 -7.1068 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9824 -4.8651 5.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2779 -5.4486 6.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1045 -7.6091 6.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6290 -9.1821 4.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 -8.5947 3.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 -3.6278 3.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2114 -5.5502 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 -3.5745 -1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 -2.1093 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1830 -0.2954 0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 1.8464 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 2.9736 0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4319 1.6518 0.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -2.6868 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 -2.8112 0.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6751 -2.7399 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -3.9348 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7436 0.4144 1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9311 0.3740 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 -0.7354 0.9274 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 39 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 29 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03793173 $$$$ ZINC03793276 -OEChem-08230709463D 67 69 0 0 0 0 0 0 0999 V2000 -3.8434 2.1575 -12.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 2.9921 -12.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 2.5417 -10.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 3.3013 -10.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 2.8415 -9.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 1.6253 -8.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 0.8637 -9.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 1.3218 -10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 1.1261 -7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 1.6195 -6.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 1.1126 -4.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 1.6061 -3.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 1.0992 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 1.1059 2.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 1.4569 3.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 2.2435 3.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 2.5758 4.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 2.1207 6.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 1.3782 5.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 1.0283 4.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 0.1916 4.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 -0.2230 5.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 -1.0551 5.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -1.3734 4.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 2.4830 7.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 1.2215 8.0121 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6559 1.8784 9.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5359 1.3214 10.4624 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 0.4712 10.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5899 2.1506 11.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7517 3.1734 11.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1888 2.9852 10.1151 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 1.1928 -12.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 2.0097 -11.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 2.6334 -13.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 4.2512 -10.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 3.4326 -8.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -0.0881 -8.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 0.7286 -10.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 1.5034 -7.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 0.0362 -7.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 1.2422 -6.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 2.7094 -6.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 1.4899 -4.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 0.0228 -4.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 1.2288 -3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 2.6960 -3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 1.4765 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 0.0093 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 2.5866 2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 3.1851 5.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -0.0910 3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.0595 6.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 2.5377 8.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 3.4501 7.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1916 2.0067 12.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 4.0024 11.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -1.4696 6.9630 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 67 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03793276 $$$$ ZINC03795634 -OEChem-08230709463D 58 61 0 0 0 0 0 0 0999 V2000 -1.4165 2.1902 3.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 1.2240 3.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 0.8404 4.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2876 -0.0503 4.8081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 -0.5525 3.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3805 -0.1755 2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3155 0.7103 2.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 1.0776 1.1005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4955 0.5137 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1562 1.0321 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 1.8052 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4004 1.3806 5.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 1.0190 7.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5665 1.5697 8.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 0.4625 9.2562 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 0.2810 10.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 -0.8526 10.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 -1.3819 9.9266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 -0.5915 8.8928 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0961 -1.4407 12.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -1.5175 13.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4871 -2.1810 12.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7369 -2.2555 12.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9623 -1.6576 14.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9366 -0.9896 14.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 -0.9195 14.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -2.8246 12.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 -3.7795 11.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5653 -5.0475 11.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5738 -5.3636 12.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 -4.4102 12.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6323 -3.1407 12.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3555 1.6367 3.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4002 2.8672 4.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3269 2.7655 2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 -0.3469 5.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 -1.2418 3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -0.5710 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 -0.5724 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 0.7947 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2289 2.0698 5.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8915 0.3297 7.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 2.1893 8.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4356 2.1721 8.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 0.9253 11.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5596 -2.2848 9.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 -0.8097 12.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 -2.6443 11.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5384 -2.7771 12.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9400 -1.7120 14.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 -0.5221 15.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8841 -0.3973 14.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0011 -3.5339 10.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -5.7925 10.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9957 -6.3555 12.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 -4.6573 13.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0999 -2.3959 13.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 0.6351 -2.4981 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 58 1 0 0 0 0 12 13 2 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 46 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03795634 $$$$ ZINC03795647 -OEChem-08230709463D 56 59 0 0 0 0 0 0 0999 V2000 -1.1229 1.5977 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1112 0.9750 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 1.7320 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 3.1114 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 3.7339 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2003 2.9770 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.9366 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 4.7161 -1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 5.7302 -1.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7706 6.4484 -2.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7687 6.1455 -3.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6640 5.1279 -3.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 4.4132 -2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 4.8918 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2789 4.9509 2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 6.0081 2.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7201 6.4542 2.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 5.8468 1.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3832 6.5150 4.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 8.0192 4.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2421 8.5338 5.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 10.0155 5.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 10.4762 4.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9431 11.8348 4.7959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9627 12.7358 5.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 12.2762 5.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 10.9122 5.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 13.1605 6.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 14.5494 5.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 15.3716 6.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 14.8244 6.7089 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0264 1.0064 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -0.1027 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 1.2456 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 4.8116 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 3.4633 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 3.2788 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 5.9639 -0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 7.2432 -2.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 6.7037 -4.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 4.8910 -4.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 3.6179 -1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1487 4.3343 2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 6.3248 5.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 6.0001 4.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3320 8.2094 3.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 8.5341 3.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 8.3437 6.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1832 8.0190 5.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4805 9.7736 4.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 12.1921 4.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1461 13.7971 5.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 10.5519 6.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 14.7899 6.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 14.7737 4.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9675 16.7119 6.2797 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 37 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 38 1 0 0 0 0 10 11 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03795647 $$$$ ZINC03798351 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 2.2524 7.9854 -2.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 6.9750 -2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4459 6.4271 -1.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2345 7.6536 -3.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3246 9.0156 -3.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 9.6379 -4.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 8.8983 -5.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 7.5358 -5.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 6.9142 -4.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 5.4294 -4.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0258 5.1385 -3.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1189 3.6321 -2.8314 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1732 3.1076 -3.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3548 3.3329 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5415 3.9449 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 3.6768 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 2.7966 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4430 2.1750 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 2.4545 -2.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4551 1.2338 -2.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5552 0.9718 -1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5669 0.0310 -2.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7095 -0.2379 -1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6503 -1.1236 -1.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4219 -1.7140 -3.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2680 -1.4034 -3.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3885 -0.5520 -3.2365 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9793 -2.1395 -5.2709 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6512 3.0789 -1.9200 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 1.2692 -1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7032 0.5785 -3.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 0.4828 -2.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 0.6522 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 1.3922 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 2.3397 0.4762 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8501 5.8997 -3.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 8.7641 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9985 7.4774 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 8.4344 -3.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 5.5934 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 6.0839 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1776 7.2138 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0894 9.5934 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4932 10.7018 -4.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2365 9.3844 -5.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 6.9572 -5.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0780 5.0748 -3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9890 4.9174 -4.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9465 5.4865 -3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8822 5.6565 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 4.6349 -0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8122 4.1580 0.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5075 2.5883 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1545 1.9808 -3.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3121 0.7548 -3.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6982 1.4508 -0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8563 0.2394 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5434 -1.3506 -1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1381 -2.4094 -3.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3101 -0.3156 -3.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 1.2114 -4.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 -0.4742 -1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 1.0531 -2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 0.7257 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4261 -0.3961 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 6.1743 -4.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 0.9988 1.4993 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 36 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 30 32 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 36 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03798351 $$$$ ZINC03798356 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 12.0111 1.0653 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7410 1.0017 -2.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9175 1.8722 -3.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4856 -0.4242 -3.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7095 -0.8138 -4.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4758 -2.1216 -4.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0180 -3.0402 -3.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7992 -2.6520 -2.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0280 -1.3425 -2.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7844 -0.9179 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3024 -0.5870 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0631 -0.1128 0.9443 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4321 -0.8649 1.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5870 0.0957 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 1.0243 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5441 1.2220 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 0.4939 1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5554 -0.4451 2.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 -0.6351 2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8401 -1.2270 3.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5246 -1.0378 3.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 -1.8194 4.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4406 -1.6186 4.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 -2.3605 5.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5150 -3.2802 6.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -3.4288 6.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 -2.7108 5.2992 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9423 1.4499 1.2193 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9263 1.6511 3.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1259 2.3494 3.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9388 0.8393 3.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5505 1.8906 3.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0170 3.2243 3.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6979 3.9423 2.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6321 1.4813 -1.8505 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8746 0.8171 -2.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1291 2.0715 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9345 0.3526 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0024 1.8494 -4.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1302 2.8981 -3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7455 1.4894 -4.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0675 -0.0963 -5.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6510 -2.4261 -5.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8357 -4.0623 -4.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 -3.3706 -1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3847 -0.0362 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0636 -1.7283 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7041 -1.4774 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0154 0.2014 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4237 1.5973 -0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0142 1.9484 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 0.6490 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4645 -1.3557 2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 -1.9521 3.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -0.3127 2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 -0.8948 4.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2741 -2.2306 5.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0309 -3.8742 7.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4376 -4.1439 6.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9248 2.6879 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9351 2.9791 4.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6249 0.4762 4.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6143 0.1841 3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 1.1004 3.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 1.8870 4.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7914 1.4696 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7854 3.6145 3.5555 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 28 29 1 0 0 0 0 29 31 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 35 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03798356 $$$$ ZINC03798358 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 12.6596 1.7032 3.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1330 2.6536 2.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6533 2.3624 1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2909 4.0780 2.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7234 4.3404 3.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8687 5.6468 4.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5815 6.6911 3.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1541 6.4288 2.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0038 5.1220 1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5328 4.8359 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0303 5.1071 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5731 4.9242 -1.3346 C 0 0 2 0 0 0 0 0 0 0 0 0 10.1729 5.5579 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1212 5.3096 -1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1531 4.5674 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8177 4.9137 -0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4419 6.0028 -1.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 6.7569 -2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7601 6.3978 -2.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 7.9216 -3.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7248 8.2605 -3.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3315 9.4245 -4.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 9.7716 -4.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 10.8625 -4.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 11.5843 -5.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9547 11.1825 -5.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 10.1354 -4.6855 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3267 12.6667 -6.3308 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 13.3503 -6.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7803 3.1885 -1.8194 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5278 3.2014 -3.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3015 2.1747 -4.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6993 3.6521 -4.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1169 3.5670 -4.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1498 2.4987 -3.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5531 1.5262 -3.0473 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8735 2.4625 0.8011 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0476 1.7960 3.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6140 0.6776 2.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6925 1.9588 3.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3120 2.9452 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5229 1.3005 1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0708 2.6340 2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9481 3.5246 4.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2069 5.8518 5.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6953 7.7119 3.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9340 7.2445 1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7304 3.7921 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0650 5.4796 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8236 6.1284 0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4922 4.4094 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4415 3.7139 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 4.3297 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3992 6.2722 -1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5163 6.9737 -2.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7734 8.5027 -3.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 7.6795 -2.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 9.1923 -3.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5904 11.1515 -5.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7389 11.7364 -5.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 13.7151 -6.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9417 12.6647 -7.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0324 14.1924 -7.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9622 1.4914 -3.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8055 1.7600 -5.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4648 4.2088 -5.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6216 3.9413 -3.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8265 4.5226 -3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1016 3.6446 -5.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8217 2.6300 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 2.6276 -3.9059 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 37 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 28 29 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 31 33 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 36 2 0 0 0 0 35 71 1 0 0 0 0 37 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03798358 $$$$ ZINC03798360 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 2.2528 7.9852 -2.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 6.9749 -2.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 6.4270 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 7.6536 -3.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3251 9.0157 -3.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 9.6380 -4.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 8.8985 -5.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 7.5360 -5.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 6.9143 -4.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 5.4296 -4.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 5.1387 -3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 3.6322 -2.8315 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1731 3.1078 -3.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 3.3331 -2.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 3.9451 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6726 3.6764 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 2.7962 -0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4428 2.1746 -1.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 2.4547 -2.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4539 1.2333 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5561 0.9698 -1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5627 0.0328 -2.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7059 -0.3596 -1.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4942 -1.2154 -2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1460 -1.7181 -3.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5870 -0.8840 -3.5829 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6511 3.0789 -1.9201 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7727 1.2693 -1.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7030 0.5786 -3.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 0.4828 -2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 0.6522 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 1.3921 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 2.3396 0.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8504 5.8996 -3.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 8.7639 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9988 7.4772 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7377 8.4343 -3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 5.5933 -1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 6.0837 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1772 7.2137 -1.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 9.5933 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4926 10.7020 -4.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 9.3847 -5.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 6.9575 -5.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 5.0748 -3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 4.9176 -4.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 5.4867 -3.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 5.6566 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8000 4.6355 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8112 4.1575 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 2.5875 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 1.9813 -3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3111 0.7546 -3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6988 1.4486 -0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4189 -1.5210 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6689 -2.4221 -3.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3100 -0.3155 -3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 1.2116 -4.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 -0.4742 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 1.0531 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7255 0.7258 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -0.3962 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3510 6.1742 -4.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 0.9986 1.4990 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 34 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 34 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03798360 $$$$ ZINC03799696 -OEChem-08230709463D 61 64 0 0 0 0 0 0 0999 V2000 4.4480 -1.5809 5.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 -2.0569 4.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9149 -1.4325 3.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3183 -0.3195 4.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8022 0.1585 5.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 -0.4777 6.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 0.3556 3.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 0.9449 4.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 1.4499 3.5345 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1070 1.1500 2.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 0.5054 2.5785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 1.4728 1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 1.0737 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 1.5225 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3301 1.0952 -2.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3672 1.5440 -3.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 1.1167 -4.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 1.5359 -6.1949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 1.1843 -7.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2550 1.6725 -8.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 2.2612 -8.4344 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9143 2.1384 3.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 3.4402 4.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 4.1178 4.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3004 3.4971 4.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3074 2.1989 3.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 1.5180 3.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 1.0250 5.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 -0.1402 6.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4002 -0.0572 8.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 1.1754 8.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 2.3333 7.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3310 2.2660 6.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2788 -2.0728 6.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4384 -2.9187 4.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 -1.8050 3.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3473 1.0225 6.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2334 -0.1108 7.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 -0.0112 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 1.5344 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4910 1.0618 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 2.6074 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 1.5559 -2.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4355 0.0103 -2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 1.0833 -3.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 2.6289 -3.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 1.5774 -4.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 0.0318 -4.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 1.6464 -7.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 0.1008 -7.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9765 3.9239 4.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1010 5.1318 4.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2318 4.0274 4.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2440 1.7168 3.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 0.5041 3.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0383 -1.1032 6.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4284 -0.9568 8.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 1.2340 9.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 3.2919 8.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 3.1705 6.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2166 1.4535 -9.8251 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 61 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03799696 $$$$ ZINC03800729 -OEChem-08230709463D 60 63 0 1 0 0 0 0 0999 V2000 -4.1055 1.0838 3.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8591 0.2134 3.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -0.2820 1.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1432 -1.1524 2.0584 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3565 -1.9571 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 -1.7399 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -1.4278 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 -0.3533 2.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -0.9984 3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -0.2733 3.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9267 -0.9313 4.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 -2.3115 4.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 -3.0363 4.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 -2.3825 3.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 -4.5403 4.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1653 -4.9409 5.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -6.2756 5.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6498 -7.1812 4.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5491 -8.5380 4.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 -8.9975 5.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2585 -8.0963 6.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 -6.7339 6.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4260 -8.5487 7.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 -9.9648 8.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2858 -10.2760 9.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 -9.2257 10.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5299 -9.4889 11.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7211 -10.8343 11.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -11.1820 12.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 -12.4947 13.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0660 -13.4992 12.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3519 -13.1980 11.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1620 -11.8537 10.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -11.5279 9.6958 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 0.4965 2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4399 1.4368 4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8672 1.9383 2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0672 0.8007 3.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 -0.6411 3.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 -0.8693 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 0.5725 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9360 0.8047 3.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 -0.3673 5.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -2.8242 5.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -2.9489 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 -4.9577 3.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 -4.9050 4.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1903 -6.8247 3.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -9.2409 4.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -10.0588 6.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0986 -6.0310 7.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9790 -10.4183 7.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 -10.3662 8.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6434 -8.2045 9.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9425 -8.6872 11.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8819 -10.4124 13.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1777 -12.7613 13.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 -14.5333 12.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9325 -13.9886 10.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 -2.6098 0.1115 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03800729 $$$$ ZINC03802026 -OEChem-08230709463D 64 66 0 0 0 0 0 0 0999 V2000 1.6496 2.2436 2.5077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3646 2.4360 1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 2.7835 1.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3566 2.9655 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6783 2.7956 -1.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 2.4434 -1.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6811 2.2592 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0225 1.8097 0.0120 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -0.5257 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 -0.7737 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3383 -1.2487 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9734 -1.4722 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2765 -1.2035 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0290 -0.7432 -1.1271 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -1.4324 -2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2612 -1.1756 -3.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 -1.4033 -4.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0498 -1.8240 -4.9451 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2458 -1.9416 -0.0202 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8841 -2.1893 1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3018 -2.7105 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9852 -2.9756 2.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4030 -3.4969 2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0761 -3.7580 3.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9740 -5.0032 4.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5854 -5.2434 5.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3118 -4.2374 5.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4173 -2.9906 5.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7994 -2.7537 4.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9184 -4.4728 7.0346 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.7671 -5.7796 7.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6049 2.2584 -2.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7393 1.2035 2.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 2.8905 3.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5963 2.4975 2.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2337 2.9174 2.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4007 3.2413 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1934 2.9388 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 -0.5942 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 -1.4456 2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9411 -1.8060 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2485 -0.8021 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3142 -2.9329 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9308 -1.2632 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8717 -1.9669 0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2551 -3.6366 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4153 -3.7192 2.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0319 -2.0496 2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9728 -2.7532 1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3562 -4.4229 1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4122 -5.7873 3.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5018 -6.2148 5.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9825 -2.2060 5.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8810 -1.7832 3.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7092 -5.9844 7.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2990 -5.8327 8.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1779 -6.5183 6.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1645 3.2074 -2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 1.9165 -3.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8162 1.5177 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2425 -1.1466 -6.0472 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 64 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03802026 $$$$ ZINC03802500 -OEChem-08230709463D 59 62 0 1 0 0 0 0 0999 V2000 -16.8804 -4.1927 -2.5983 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5653 -2.9852 -3.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2687 -2.5084 -3.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2870 -3.2394 -2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6009 -4.4496 -1.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8987 -4.9236 -1.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8734 -2.7198 -2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6926 -1.8587 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2574 -1.3312 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0767 -0.4701 0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8299 0.3177 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7027 0.1488 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5654 1.5246 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3070 2.0944 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1804 1.2850 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3208 -0.0952 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5814 -0.6601 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 1.8431 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 0.9487 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 1.7423 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 3.1341 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 3.8697 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 3.1816 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 3.8701 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 3.1683 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 1.7747 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 1.7649 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 1.1049 0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2626 -1.5052 1.5853 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.1749 -0.3258 2.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3178 -1.0651 4.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4639 -2.2645 4.2684 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.8935 -4.5649 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3322 -2.4142 -3.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0225 -1.5651 -3.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8331 -5.0227 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1450 -5.8669 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6743 -2.1181 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1788 -3.5592 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8917 -2.4604 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3872 -1.0193 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0584 -0.7295 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5628 -2.1706 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4427 2.1544 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2003 3.1692 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 -0.7274 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6912 -1.7345 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 0.3248 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8568 0.3163 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 3.6308 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 4.9492 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 4.9499 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 3.6985 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 1.2408 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2141 0.1884 2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9796 0.4033 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2829 -0.3911 5.4265 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 29 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03802500 $$$$ ZINC03802503 -OEChem-08230709463D 59 62 0 1 0 0 0 0 0999 V2000 1.3654 18.8649 2.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 18.3997 1.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 17.0679 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 16.1409 1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 16.6163 2.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 17.9979 2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 15.6870 3.2024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 14.3582 3.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 13.9584 2.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1114 14.8270 1.8379 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 12.4881 2.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 11.7339 2.9489 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 10.3812 2.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 9.5874 3.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0794 8.2126 3.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 7.6277 2.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 8.4169 2.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8082 9.7918 2.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1409 6.1277 2.9078 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3103 5.6786 3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 5.6250 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 4.0952 1.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 3.5925 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1708 2.0856 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3779 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 -0.6792 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 0.0297 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 1.4116 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -2.4150 -0.0221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 5.6656 3.7020 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4940 6.1905 5.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 5.8604 6.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 5.3258 5.6580 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 19.9273 2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1625 19.1078 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 16.7242 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 18.3705 3.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0142 16.0150 3.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 13.6186 3.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5796 12.2836 2.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 12.2043 1.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 10.0438 4.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 7.5942 4.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7833 7.9578 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5446 10.4076 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 6.0034 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 5.9783 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 3.7168 1.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 3.7418 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 3.9709 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 3.9458 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 1.9051 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.5569 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 -0.4968 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9651 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 7.2658 5.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 5.6695 5.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 6.1602 7.5136 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03802503 $$$$ ZINC03802511 -OEChem-08230709463D 62 65 0 1 0 0 0 0 0999 V2000 1.3585 18.8644 2.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4824 18.3999 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7456 17.0683 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8735 16.1407 1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 16.6154 2.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 17.9968 2.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1402 15.6855 3.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1534 14.3568 3.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 13.9577 2.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 14.8268 1.8419 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6059 12.4876 2.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 11.7328 2.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 10.3802 2.9414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2168 9.5857 3.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 8.2110 3.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 7.6267 2.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9393 8.4165 2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 9.7915 2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 6.1268 2.9092 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3093 5.6771 3.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1332 5.6246 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1553 4.0948 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 3.5926 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1707 2.0857 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3778 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2107 -0.6794 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 0.0307 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 1.4125 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 -2.0303 -0.0201 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 5.6651 3.7029 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4931 6.1894 5.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7578 5.8545 6.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 6.2901 7.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 6.8146 8.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1729 19.9267 2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1553 19.1084 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6207 16.7251 0.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 18.3688 3.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0196 16.0129 3.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 13.6168 3.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 12.2834 2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6304 12.2042 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0571 10.0416 4.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8161 7.5921 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 7.9580 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5412 10.4077 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 6.0035 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2332 5.9777 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2756 3.7158 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 3.7416 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 3.9715 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 3.9457 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 1.9048 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.5570 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 -0.4950 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9666 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 7.2646 5.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6415 5.6679 5.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 4.7793 6.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 6.3760 5.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 6.0954 8.5384 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03802511 $$$$ ZINC03802516 -OEChem-08230709463D 66 69 0 1 0 0 0 0 0999 V2000 -18.4571 -6.3776 -1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.5356 -4.8008 -2.6592 S 0 0 0 0 0 0 0 0 0 0 0 0 -16.8827 -4.1936 -2.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5642 -2.9796 -3.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2678 -2.5067 -3.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2870 -3.2394 -2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5992 -4.4504 -1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8944 -4.9273 -1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8734 -2.7198 -2.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6926 -1.8587 -1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2574 -1.3312 -1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0767 -0.4701 0.1073 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.8299 0.3177 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7027 0.1488 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5654 1.5246 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3070 2.0944 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1804 1.2850 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3208 -0.0952 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5814 -0.6601 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 1.8431 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 0.9487 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 1.7423 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 3.1341 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 3.8697 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 3.1816 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 3.8701 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 3.1683 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 1.7747 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 1.7649 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 1.1049 0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2626 -1.5052 1.5853 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.1749 -0.3258 2.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3200 -1.0764 4.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2471 -0.0966 5.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0947 1.0811 5.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1222 -6.1997 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.4460 -6.8356 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.7558 -7.0447 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3296 -2.4070 -3.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0196 -1.5634 -3.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8298 -5.0220 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1384 -5.8710 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6743 -2.1181 -3.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1788 -3.5592 -2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8917 -2.4604 -0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3872 -1.0193 -1.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0584 -0.7295 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5628 -2.1706 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4427 2.1544 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2003 3.1692 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4454 -0.7274 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6912 -1.7345 0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 0.3248 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8568 0.3163 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 3.6308 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 4.9492 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 4.9499 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 3.6985 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 1.2408 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2141 0.1884 2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9796 0.4033 2.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2808 -1.5906 4.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5153 -1.8055 4.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3515 -0.5323 6.6942 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 31 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03802516 $$$$ ZINC03803232 -OEChem-08230709463D 56 59 0 1 0 0 0 0 0999 V2000 7.6154 7.8080 -1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6332 6.4235 -2.2818 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6714 5.6346 -1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6294 4.2808 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6504 3.4810 -1.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7126 4.0289 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 5.3790 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7295 6.1819 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 3.1543 -0.0158 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5398 2.2461 -0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0405 2.7853 1.4155 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1461 3.6936 2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9733 1.9107 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 0.7669 2.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2828 2.0794 1.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 3.8780 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 3.1712 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 1.7807 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2182 1.7468 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2397 3.1444 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 3.8560 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 3.8642 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 3.1770 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9644 3.8960 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1649 3.1614 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3592 3.8158 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3500 5.2258 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5457 5.9603 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5011 7.3214 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2812 7.9972 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1017 7.3161 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1081 5.9097 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9656 5.2185 0.0825 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2658 9.7331 0.1241 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4337 8.3222 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6664 8.2488 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7325 7.9090 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3613 3.8525 -2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6174 2.4270 -1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 5.8055 0.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7603 7.2354 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2624 1.2587 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 4.8480 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 1.2493 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 1.1923 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0475 4.9359 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5396 4.9441 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6658 2.0971 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1391 2.0818 0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2901 3.2684 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4968 5.4486 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4224 7.8848 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1652 7.8539 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 2.4023 2.2320 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 2 0 0 0 0 13 56 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03803232 $$$$ ZINC03803440 -OEChem-08230709463D 65 70 0 0 0 0 0 0 0999 V2000 -3.4540 1.7235 -3.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2745 0.4822 -2.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 -0.7558 -3.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4879 -1.2964 -4.3689 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6972 -2.3987 -4.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 -3.3357 -5.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5057 -4.3650 -5.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 -4.4968 -3.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3389 -3.5738 -2.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1880 -2.5253 -3.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7130 -1.4681 -2.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4706 -1.1731 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5574 -1.7973 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -3.1253 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4528 -3.7023 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5540 -2.9441 1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6455 -1.6059 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6474 -1.0400 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6221 -3.5576 2.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9377 -3.5689 1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9299 -4.1410 2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6267 -4.7071 3.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3294 -4.7064 4.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3119 -4.1373 3.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9216 -4.1385 4.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0610 -3.5345 3.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -5.6181 -3.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -5.5822 -2.4978 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4968 -6.7789 -2.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 -7.2769 -1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9951 -8.5686 -1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 -9.3805 -2.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -8.9041 -3.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -7.6057 -3.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 -6.8484 -4.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0237 -7.2815 -5.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0200 -9.0497 -1.1537 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 -3.2058 -6.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4757 1.6614 -2.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3285 1.7780 -4.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9732 2.6153 -2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 0.5009 -3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4754 0.4747 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 -5.0848 -5.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 -3.6744 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4705 -0.0936 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5043 -1.5815 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 -3.7127 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 -4.7392 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4956 -1.0135 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7172 -0.0036 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1823 -3.1296 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9493 -4.1475 2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4112 -5.1522 4.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1002 -5.1495 5.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 -6.6511 -0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7403 -10.3913 -2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8748 -9.5406 -4.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6239 -6.9800 -6.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -8.3663 -5.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 -6.8203 -4.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2053 -2.5967 -7.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9736 -4.1953 -7.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8646 -2.7313 -6.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6059 -4.8093 5.1375 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 65 1 0 0 0 0 27 35 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 38 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03803440 $$$$ ZINC03803444 -OEChem-08230709463D 63 69 0 0 0 0 0 0 0999 V2000 6.6675 0.1881 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0674 1.5635 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7124 1.7195 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1430 2.9899 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9557 4.1106 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3332 3.9593 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9001 2.6789 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2479 2.8382 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5363 4.0992 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3944 4.8365 0.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3068 6.2906 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 6.6370 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0326 6.7316 2.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9785 7.0429 3.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1578 7.2736 4.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3859 7.1824 3.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4276 6.8648 2.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1062 7.6137 5.8591 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6627 8.8043 6.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6130 9.1172 7.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0105 8.2535 8.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4530 7.0694 8.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 6.7382 6.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 5.4762 6.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0258 5.1346 5.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9321 4.6614 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0949 3.7106 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8246 4.1729 1.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 3.1432 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 2.1275 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5177 2.6988 -0.1757 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 2.1670 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 2.9685 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6753 4.3647 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4287 4.9083 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 4.0581 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9975 4.3065 -0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8285 -0.0333 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6202 0.1523 0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9877 -0.5496 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0741 0.8544 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 5.0927 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1814 6.7577 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4049 6.6548 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1197 6.5574 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 7.1121 4.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3025 7.3596 4.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3782 6.7935 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1339 9.4832 5.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0464 10.0418 8.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9769 8.5091 9.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9852 6.4006 8.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0400 5.6995 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8503 2.6785 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9679 4.1234 -0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5199 4.8895 1.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4021 3.4451 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9797 1.0703 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8665 1.0947 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 2.5344 -0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 5.0038 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3016 5.9806 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1901 4.7021 7.1520 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 63 1 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 37 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 M CHG 1 63 -1 M END > ZINC03803444 $$$$ ZINC03804078 -OEChem-08230709463D 70 73 0 0 0 0 0 0 0999 V2000 -0.7670 1.5361 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0259 1.0329 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 1.5217 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3729 2.7304 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 3.1808 2.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 2.4182 3.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 1.2071 2.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7313 0.7587 1.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 2.9075 4.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9895 2.4039 5.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7059 2.9006 7.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 2.3970 8.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 2.8609 9.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0218 2.4440 10.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 2.9869 12.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 3.7630 11.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 4.2571 12.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2164 3.9631 14.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 3.1784 14.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 2.7203 13.2845 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5953 2.8556 15.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4965 2.1014 15.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0191 1.7785 17.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 2.2614 18.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 1.9550 19.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 1.1794 19.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 0.6950 18.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 0.9951 17.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 -0.1343 18.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3827 -0.5549 17.9041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2028 -0.4238 20.1138 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 -1.3353 20.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4225 -0.9115 21.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 -0.8833 19.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -2.8038 20.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 -3.6244 20.2828 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 1.1583 -1.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7824 2.6260 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2571 1.1826 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -0.0570 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 1.4108 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 3.3244 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 4.1272 3.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 0.6113 3.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0081 -0.1875 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7440 3.9974 4.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 2.5302 4.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 1.3140 5.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 2.7811 5.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 3.9905 7.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7285 2.5234 7.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 1.3071 8.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 2.7742 8.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0082 1.3551 10.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 2.8222 10.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 3.9791 10.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5319 4.8616 12.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7535 4.3353 15.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1293 3.2257 16.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 1.7313 15.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 2.8718 18.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 2.3270 20.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 0.9472 20.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 0.6233 16.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7622 -0.0287 20.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 0.0455 21.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 -1.6949 21.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3646 -1.6482 19.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7594 0.0921 19.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -3.2002 20.0667 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 18 19 2 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 64 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 36 2 0 0 0 0 35 70 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03804078 $$$$ ZINC03804680 -OEChem-08230709463D 71 73 0 0 0 0 0 0 0999 V2000 -0.5332 18.6963 -5.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 18.0184 -5.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 16.6597 -5.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 15.9374 -5.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 14.5564 -5.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 13.8941 -5.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 14.6116 -5.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 15.9927 -5.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 12.3875 -5.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 11.8723 -4.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 10.3427 -4.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 9.8275 -2.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 8.2979 -2.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 7.7827 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 6.2531 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 5.7379 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 4.2313 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 3.5561 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 2.1693 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 2.1666 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 3.4959 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 4.1984 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 3.4937 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 4.1919 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 5.4073 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -0.4987 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 -1.8482 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3864 -2.6791 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 -4.0515 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8144 -4.6013 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9310 -3.7748 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 -2.3957 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2123 -4.3304 0.0223 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 18.4127 -4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 19.7733 -5.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 18.4199 -6.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 16.4544 -5.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 13.9937 -5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 14.0919 -5.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 16.5528 -5.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 12.0056 -6.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 12.0466 -6.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 12.2541 -3.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 12.2131 -3.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 9.9609 -4.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 10.0018 -4.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 10.2093 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 10.1683 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 7.9161 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 7.9571 -3.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 8.1645 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 8.1235 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 5.8713 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 5.9123 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 6.1197 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 6.0788 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 4.0973 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1592 1.6138 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 5.2779 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 2.4141 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 -2.2523 -0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3198 -4.6955 -0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9372 -5.6743 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6374 -1.7508 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3231 -5.2941 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 -3.7527 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0280 3.4865 -0.0386 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 60 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 25 26 2 0 0 0 0 25 71 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03804680 $$$$ ZINC03804689 -OEChem-08230709463D 71 73 0 0 0 0 0 0 0999 V2000 -0.5332 18.6963 -5.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7211 18.0184 -5.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 16.6597 -5.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 15.9374 -5.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 14.5564 -5.5775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6276 13.8941 -5.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 14.6116 -5.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5222 15.9927 -5.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5935 12.3875 -5.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4697 11.8723 -4.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 10.3427 -4.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3112 9.8275 -2.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 8.2979 -2.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1527 7.7827 -1.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1180 6.2531 -1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0058 5.7379 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 4.2313 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 3.5561 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2330 2.1693 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0184 1.5028 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1171 2.1666 0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1470 3.4959 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4424 4.1984 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 3.4937 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8785 4.1919 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 5.4073 -0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0266 -0.6179 1.7088 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -2.3707 1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -2.9421 0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 -4.3160 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 -5.1274 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0889 -4.5632 2.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0763 -3.1830 2.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 -5.3842 3.6417 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0256 18.4199 -6.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 18.4127 -4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 19.7733 -5.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 16.4544 -5.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 13.9937 -5.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 14.0919 -5.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 16.5528 -5.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5123 12.0056 -6.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2618 12.0466 -6.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4491 12.2541 -3.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 12.2131 -3.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3538 9.9609 -4.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 10.0018 -4.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 10.2093 -2.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1665 10.1683 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1953 7.9161 -3.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 7.9571 -3.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 8.1645 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0080 8.1235 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 5.8713 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 5.9123 -1.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9246 6.1197 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8495 6.0788 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1834 4.0973 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1592 1.6138 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 5.2779 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5619 2.4141 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 -0.3767 -0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8920 -0.3525 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 -2.3109 -0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 -4.7573 -0.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 -6.2013 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 -2.7420 3.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1249 -6.3488 3.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1145 -4.9898 4.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0280 3.4865 -0.0386 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 60 1 0 0 0 0 20 21 2 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 25 26 2 0 0 0 0 25 71 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03804689 $$$$ ZINC03804706 -OEChem-08230709463D 72 74 0 0 0 0 0 0 0999 V2000 1.1642 7.0640 -2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 5.8281 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 5.0263 -1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 4.5889 -3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 3.7174 -3.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 3.7904 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 3.0006 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 3.3882 -1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 1.1957 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 -0.1916 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -0.8596 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -0.1550 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 1.2394 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 1.9138 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 1.9954 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2554 1.3442 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5200 2.0998 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7342 1.4172 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9156 2.1390 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8495 3.5203 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6084 4.1392 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4955 3.4274 0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5387 5.4911 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2350 6.0689 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3571 7.5911 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9612 8.2097 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 9.7320 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7084 10.3413 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 10.7033 0.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7674 11.2577 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 11.4594 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8663 11.1026 -1.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1273 10.5433 -1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 5.8847 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 6.1223 -1.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 6.7525 -3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 7.6849 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 7.6353 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 6.1397 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 5.2072 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 4.0177 -3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 5.4694 -3.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 2.8369 -2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 3.4059 -4.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 4.2887 -3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 4.1019 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 3.1695 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 1.5155 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -0.7492 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -1.9372 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7755 -0.6809 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 2.9913 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 3.0729 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 0.2667 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7516 0.3396 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8687 1.6362 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7542 4.1103 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6574 5.8045 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7310 5.6895 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9347 7.8555 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8610 7.9705 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3836 7.9454 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4572 7.8303 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6609 9.9963 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5873 10.1114 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4864 10.5495 1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2361 11.5368 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 11.8960 -0.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 11.2605 -2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6587 10.2646 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 6.3853 0.1846 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 35 36 2 0 0 0 0 35 72 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03804706 $$$$ ZINC03804712 -OEChem-08230709463D 72 74 0 0 0 0 0 0 0999 V2000 1.1642 7.0640 -2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 5.8281 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 5.0263 -1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 4.5889 -3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 3.7174 -3.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 3.7904 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 3.0006 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 3.3882 -1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 1.1957 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 -0.1916 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -0.8596 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -0.1550 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 1.2394 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 1.9138 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 1.9954 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2554 1.3442 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5200 2.0998 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7342 1.4172 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9156 2.1390 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8495 3.5203 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6084 4.1392 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4955 3.4274 0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5387 5.4911 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2350 6.0689 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3571 7.5911 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9612 8.2097 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 9.7320 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7084 10.3413 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 10.7032 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7681 11.2576 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1856 11.4602 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 11.1022 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1278 10.5431 -1.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9530 12.0064 -0.6100 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 5.8847 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 6.1223 -1.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 7.6353 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 6.7525 -3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 7.6849 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 6.1397 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 5.2072 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 4.0177 -3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 5.4694 -3.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 4.2887 -3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 2.8369 -2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 3.4059 -4.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 4.1019 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 3.1695 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 1.5155 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -0.7492 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -1.9372 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7755 -0.6809 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 2.9913 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 3.0729 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 0.2667 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7516 0.3396 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8687 1.6362 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7542 4.1103 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6574 5.8045 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7310 5.6895 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9347 7.8555 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8610 7.9705 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3836 7.9454 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4572 7.8303 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6609 9.9963 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5873 10.1114 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4873 10.5488 1.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2374 11.5364 1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4136 11.2595 -2.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6594 10.2635 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 6.3853 0.1846 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 36 37 2 0 0 0 0 36 72 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03804712 $$$$ ZINC03805613 -OEChem-08230709463D 71 74 0 0 0 0 0 0 0999 V2000 -2.0116 8.9461 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 7.8073 -1.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2882 6.7221 -1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3813 6.7752 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3024 7.9242 0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1139 9.0048 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 5.6132 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7939 5.6665 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2140 4.3630 0.3854 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 3.5650 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 4.3199 -0.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 2.0868 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 1.3723 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 -0.0069 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2210 -0.6821 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 0.0200 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.3995 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 3.9150 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5035 3.8900 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8780 3.4222 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8514 3.3972 -1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2259 2.9293 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1993 2.9044 -1.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5738 2.4365 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5472 2.4116 -2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9217 1.9437 -1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8951 1.9187 -3.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2489 1.4579 -2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4180 1.1782 -1.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5774 6.8814 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 6.9637 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0591 8.0995 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 9.1609 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 9.0888 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 7.9566 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6473 9.7930 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 7.7673 -2.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3564 5.8335 -2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 7.9694 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0511 9.8966 0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 1.8982 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -0.5609 0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -1.7619 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 -0.5130 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 1.9464 -0.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9006 4.6007 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4455 2.9137 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1331 3.2043 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 4.8913 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2484 4.1079 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7934 2.4209 0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4810 2.7115 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 4.3985 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5963 3.6151 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 1.9281 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8289 2.2187 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2839 3.9056 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9442 3.1222 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4892 1.4353 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1768 1.7258 -3.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6318 3.4128 -2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2921 2.6294 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8371 0.9425 -1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5247 1.2330 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9797 2.9200 -3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3295 6.1381 2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 8.1626 2.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 10.0498 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3017 9.9208 -0.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9928 7.9014 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2671 1.3583 -3.5180 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 2 0 0 0 0 28 71 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 34 2 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03805613 $$$$ ZINC03805697 -OEChem-08230709463D 66 71 0 1 0 0 0 0 0999 V2000 0.9291 1.0870 -2.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 1.7022 -3.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4685 3.0318 -2.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 3.8054 -2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 3.1787 -2.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0309 1.8030 -2.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0260 3.9544 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 5.2869 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5635 5.8402 -1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5276 5.1145 -2.2296 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 7.3122 -1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 7.8979 -1.2647 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 9.2307 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4454 9.9577 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4322 11.3076 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6085 11.9578 -0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8083 11.2262 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8078 9.8559 -0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8348 12.1860 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 13.3860 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9053 13.2665 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9365 14.3649 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4775 14.5865 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3719 13.9109 1.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0462 14.1094 3.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6353 14.9931 3.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 15.6732 3.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1588 15.4695 2.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 15.2488 5.5627 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9671 14.6487 0.5526 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7622 14.8777 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 14.4220 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8823 13.1152 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3012 11.9296 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5049 15.8085 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 15.3978 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1446 16.5402 -2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 17.5766 -2.1696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0217 0.0292 -3.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 1.1132 -3.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4411 3.4919 -2.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 1.3158 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 3.5088 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6692 5.9108 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 7.7945 -2.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 7.4477 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 9.4581 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5077 11.8620 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 9.2894 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 15.2742 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0792 14.1125 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 13.2244 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9073 13.5783 3.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 16.3628 4.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 16.0007 1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0223 15.2522 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 14.3614 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4991 13.1020 2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9696 13.0406 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4251 11.0141 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8142 11.8342 -0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 16.0600 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1408 16.6760 -0.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6327 15.1464 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 14.5303 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1425 16.4064 -4.0091 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 49 1 0 0 0 0 19 34 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 35 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03805697 $$$$ ZINC03805698 -OEChem-08230709463D 61 66 0 1 0 0 0 0 0999 V2000 0.4225 12.3215 -7.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3659 12.4148 -6.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 11.4135 -6.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7140 10.2636 -6.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 10.1711 -7.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 11.2237 -8.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 9.0194 -7.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 8.0325 -6.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 8.1894 -5.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 9.2640 -5.2418 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2802 7.0922 -4.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 6.0279 -4.5789 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 4.9514 -3.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 4.9251 -2.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3582 3.8425 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 2.7621 -2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 2.7852 -3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 3.8901 -3.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1421 1.5283 -3.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6538 0.8400 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6735 1.5654 -1.3694 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0827 1.1373 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 1.4463 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 2.6646 1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2833 2.9507 2.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1635 2.0133 3.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 0.7921 2.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5890 0.5093 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 2.3695 4.7696 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1816 -0.5216 -1.5839 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8326 -0.4331 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -1.0768 -2.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8820 -0.0799 -3.2553 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2449 1.0191 -3.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0117 -1.4537 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 -2.8470 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 -3.0714 -1.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3222 13.1307 -8.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9862 13.2960 -6.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 11.5017 -5.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 11.1630 -8.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7894 8.9163 -8.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 7.1337 -6.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 7.4854 -3.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 6.7172 -4.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9726 5.7610 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 3.8322 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1501 3.9134 -4.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2670 0.0645 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 1.6681 -0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1377 3.3945 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 3.9042 3.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0027 0.0598 3.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 -0.4442 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5393 -1.9546 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 -1.3570 -3.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9706 1.8126 -4.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 0.6831 -4.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -1.4669 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4973 -1.0967 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6787 -3.8386 -0.7177 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 48 1 0 0 0 0 19 34 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 35 1 0 0 0 0 32 33 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03805698 $$$$ ZINC03806308 -OEChem-08230709463D 60 63 0 1 0 0 0 0 0999 V2000 -4.1400 -1.7660 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0770 -0.9018 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 0.0654 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6901 0.9296 -1.1350 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9468 0.2868 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3420 1.7957 -2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4574 2.9841 -1.9964 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0534 1.7581 -0.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 2.1140 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4301 3.4509 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8804 3.8098 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8606 2.8383 -0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5325 1.5053 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2226 1.1407 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1892 -0.5331 -0.2751 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 4.5108 -0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9099 5.7975 -0.6692 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7423 6.8715 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0966 6.6882 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 7.7795 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4370 9.0578 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 9.2407 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 8.1497 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 10.1319 -0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6509 9.8698 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4126 11.1699 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 12.3630 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3986 13.5507 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7862 13.5235 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5456 14.7043 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8857 14.6362 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5147 13.4095 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8094 12.2461 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4235 12.2752 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7057 11.1480 0.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -2.4550 1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8332 -1.1261 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -2.3324 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 -1.5416 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 -0.3353 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4464 0.7053 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 -0.5011 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 4.8503 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 3.1213 -1.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 0.7484 -0.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 4.3324 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 4.4742 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4899 5.6925 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9952 7.6371 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6908 10.2360 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 8.2921 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0496 9.2297 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7553 9.3697 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6595 12.3485 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8813 14.4849 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0693 15.6608 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4691 15.5448 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5792 13.3818 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3123 11.3039 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7944 1.2471 -3.3202 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 6 7 2 0 0 0 0 6 60 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 35 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03806308 $$$$ ZINC03807702 -OEChem-08230709463D 69 71 0 0 0 0 0 0 0999 V2000 -3.8434 2.1575 -12.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 2.9921 -12.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 2.5417 -10.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 3.3013 -10.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 2.8415 -9.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 1.6253 -8.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 0.8637 -9.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 1.3218 -10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 1.1261 -7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 1.6195 -6.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 1.1126 -4.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 1.6061 -3.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 1.0992 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 1.1059 2.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 1.4569 3.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 2.2435 3.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 2.5758 4.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 2.1207 6.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 1.3782 5.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 1.0283 4.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 0.1916 4.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 -0.2230 5.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 -1.0551 5.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -1.3734 4.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 2.4830 7.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2087 3.2882 7.3249 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8121 3.7035 8.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9549 4.4955 8.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5373 4.8899 9.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 4.4955 10.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 3.7490 10.8198 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2941 3.3485 9.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 1.1928 -12.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 2.0097 -11.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 2.6334 -13.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 4.2512 -10.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 3.4326 -8.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -0.0881 -8.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 0.7286 -10.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 1.5034 -7.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 0.0362 -7.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 1.2422 -6.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 2.7094 -6.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 1.4899 -4.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 0.0228 -4.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 1.2288 -3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 2.6960 -3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 1.4765 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 0.0093 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 2.5866 2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 3.1851 5.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -0.0910 3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.0595 6.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2836 1.5734 8.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 3.0406 8.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3797 4.7923 7.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4271 5.5019 9.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4100 4.8033 11.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4051 2.7375 9.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -1.4696 6.9630 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 69 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 35 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03807702 $$$$ ZINC03807912 -OEChem-08230709463D 59 63 0 0 0 0 0 0 0999 V2000 9.2879 5.8125 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4119 4.4244 -0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3135 3.6213 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0299 4.1949 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9063 5.6066 -0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0620 6.4044 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6207 6.1789 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5420 5.3407 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7338 3.9611 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9330 3.4313 -0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5309 3.0533 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 3.8417 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 3.1724 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 1.7740 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 1.7640 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4599 1.0670 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 1.7510 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6466 3.1574 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4606 3.8724 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 3.1823 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 3.8738 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 3.8774 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9547 5.0929 0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0941 3.1865 0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3733 3.9004 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5216 2.8892 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8375 3.6235 0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4306 3.9483 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6327 4.6246 1.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2561 4.9721 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6546 4.6366 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4498 3.9648 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5461 5.6919 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0859 5.9933 -0.8906 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1762 6.4268 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3956 3.9790 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4273 2.5473 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9788 7.4811 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4905 7.2510 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5415 5.7473 -0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5586 2.4195 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 2.4291 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0939 1.2406 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 -0.0130 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 1.2083 0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 4.9523 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0014 4.9537 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0799 2.2166 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4321 4.5218 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4484 4.5304 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4629 2.2677 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4465 2.2592 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9493 3.6753 2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0924 4.8815 2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1314 4.9027 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9833 3.7050 -2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1237 6.0141 1.3286 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03807912 $$$$ ZINC03807979 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 14.7795 6.1596 5.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4913 6.2737 5.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4003 6.9214 5.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7477 7.1352 3.8575 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5156 7.1470 2.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5469 8.1150 3.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4165 8.1256 2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2549 7.1681 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2211 6.1969 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3540 6.1895 2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0223 7.1793 0.5315 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2357 7.7496 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3521 7.8262 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0744 7.9509 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4629 8.7132 -3.2347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.5769 5.8382 0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2361 5.6281 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3648 6.7084 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 6.4995 0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 5.1992 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 4.1155 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7379 4.3332 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 4.9707 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 5.7555 0.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 3.7967 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 2.8932 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 1.9484 -1.6222 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0353 2.1968 -1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 3.3601 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 3.8522 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 3.1921 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 2.0462 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 1.5451 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 0.8206 -2.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 1.1858 -3.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 0.0080 -4.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 0.3677 -6.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 1.4546 -6.5648 O 0 0 0 0 0 0 0 0 0 0 0 0 15.1026 7.1535 6.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5969 5.5458 6.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5568 5.6981 5.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1682 5.2798 4.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7234 7.9153 6.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4826 7.0027 5.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2177 6.3076 6.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5847 6.7222 3.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9845 8.1534 4.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6730 8.8628 3.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6595 8.8816 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0927 5.4463 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1106 5.4330 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7753 8.8168 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0741 7.2076 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6512 6.9603 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3524 8.5695 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 7.7129 0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3276 7.3394 0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 3.1089 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4181 3.4966 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 2.9271 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 4.7470 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 3.5710 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 1.5391 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 0.6498 -1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 0.5936 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -0.0516 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 1.4128 -4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 2.0581 -4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -0.2190 -4.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -0.8643 -4.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9458 -0.5194 -7.2399 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 38 2 0 0 0 0 37 71 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03807979 $$$$ ZINC03809552 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 7.1264 8.7225 -3.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4041 8.5978 -2.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0744 7.9509 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3521 7.8262 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0223 7.1793 0.5315 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2357 7.7496 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2549 7.1681 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2211 6.1970 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3540 6.1895 2.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5156 7.1470 2.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5469 8.1150 3.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4165 8.1255 2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7258 7.1354 3.8420 N 0 3 0 0 0 0 0 0 0 0 0 0 13.8680 7.9788 4.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5793 6.2825 3.6761 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5769 5.8382 0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2361 5.6281 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3648 6.7084 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 6.4995 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4988 5.1992 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3782 4.1155 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7379 4.3332 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 4.9707 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 5.7555 0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4846 3.7967 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 2.8932 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3197 1.9484 -1.6221 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0353 2.1968 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 3.3601 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0898 3.8522 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2828 3.1920 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3259 2.0462 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 1.5451 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7083 0.8206 -2.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4784 1.1859 -3.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8843 0.0081 -4.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6578 0.3678 -6.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 1.4547 -6.5647 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3613 9.1833 -4.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7032 7.7319 -3.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4044 9.3411 -3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8273 9.5884 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1261 7.9792 -3.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6512 6.9603 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3524 8.5695 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7753 8.8168 -0.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0741 7.2076 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0927 5.4463 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1107 5.4331 1.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6731 8.8628 3.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6595 8.8816 2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 7.7129 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3275 7.3394 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 3.1089 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4181 3.4966 0.1659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 2.9271 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0595 4.7470 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 3.5710 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2670 1.5391 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2223 0.6498 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7628 0.5936 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1068 -0.0516 -2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4239 1.4129 -4.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 2.0581 -4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 -0.2190 -4.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -0.8642 -4.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9457 -0.5192 -7.2399 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 M CHG 3 13 1 15 -1 67 -1 M END > ZINC03809552 $$$$ ZINC03809684 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 2.1989 -7.7414 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9308 -7.0329 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7423 -5.6666 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 -5.0011 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 -5.7189 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2806 -7.0857 0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -3.5323 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 -2.8667 1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 -1.5004 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 -0.7919 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -1.4482 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3508 -2.8136 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 0.6998 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2962 1.3607 -0.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2131 2.7866 -0.1619 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2509 3.1242 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 3.2971 1.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1867 4.5170 1.1305 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1511 4.2404 0.0916 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9814 3.6574 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3726 3.4215 -0.9618 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9846 4.0750 -1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 2.3354 -1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3016 2.9808 -2.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1148 1.9049 -3.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2374 1.8953 -4.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7025 3.0442 -5.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 3.5853 -6.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2752 4.7341 -7.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1262 5.0843 -6.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6558 5.5260 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 6.5629 -0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 7.7270 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6428 7.8149 -1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4480 6.8085 -1.3216 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9998 5.6886 -0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3454 -8.8105 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8685 -7.5498 -2.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5323 -5.1145 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 -5.2073 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 -7.6437 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 -3.4190 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -0.9835 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9456 -0.8908 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2869 -3.3245 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3583 1.0068 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6172 0.9675 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 3.5022 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 2.5669 1.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7768 1.7999 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 1.6374 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7919 3.5774 -3.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9606 3.6221 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 1.1419 -2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7216 1.0641 -4.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8690 2.6987 -5.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3603 3.8352 -4.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6436 3.9308 -5.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1523 2.7943 -6.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 6.4656 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 8.5546 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0471 8.7183 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6905 4.8876 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0754 5.3685 -7.8728 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 64 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 36 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03809684 $$$$ ZINC03810356 -OEChem-08230709463D 69 72 0 1 0 0 0 0 0999 V2000 -3.5390 1.4306 1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 2.3696 1.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 1.9456 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 1.3579 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6589 2.3802 -1.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 2.0219 -2.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0819 0.7147 -2.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4445 0.3518 -4.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 1.2927 -5.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 2.5975 -4.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 2.9642 -3.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 0.8954 -6.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 1.2175 -6.6760 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5021 2.2680 -6.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 0.3418 -5.7555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 0.7497 -5.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -0.1260 -4.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9652 0.2819 -5.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8177 -0.5939 -4.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2649 -0.1921 -4.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0744 -0.8032 -5.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4007 -0.4312 -5.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9201 0.5447 -4.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1120 1.1518 -3.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7844 0.7836 -3.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 0.9451 -8.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 0.0100 -8.6953 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 3.6504 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 4.1304 0.5138 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9104 5.4241 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8620 6.4060 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 7.6548 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 7.9407 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1533 6.9784 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 5.7174 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8756 4.5927 0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7679 1.5112 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4293 1.6678 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 0.4141 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9628 1.1897 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4416 2.8046 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 0.5555 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3794 0.9617 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 -0.0196 -1.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7351 -0.6668 -4.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 3.3306 -5.5889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5903 3.9834 -3.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -0.1740 -6.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2403 1.4480 -7.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 0.4729 -4.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0617 -0.7038 -6.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9705 0.6186 -6.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7559 1.7953 -5.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1689 0.0051 -3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3835 -1.1716 -5.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 0.1508 -6.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0777 1.3275 -4.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4907 -0.4628 -3.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7052 -1.6395 -4.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6697 -1.5686 -5.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0321 -0.9058 -6.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9572 0.8327 -4.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5178 1.9141 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1530 1.2579 -2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9141 6.1880 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 8.4156 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7961 8.9231 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 7.2082 -0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5683 1.7413 -8.7417 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 23 24 2 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 2 0 0 0 0 26 69 1 0 0 0 0 28 36 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03810356 $$$$ ZINC03815810 -OEChem-08230709463D 71 75 0 1 0 0 0 0 0999 V2000 0.9450 4.7485 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1020 3.5013 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 3.4460 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6104 2.1604 -0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5389 1.4011 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5566 2.2102 -0.0267 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5109 1.9159 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -0.0778 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -0.7667 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -2.1463 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 -2.8464 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 -2.1693 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 -0.7899 -0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 4.6308 -0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4037 5.0547 -1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2862 6.1782 -1.6351 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5959 6.6826 -2.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0570 6.1115 -4.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3776 6.6228 -5.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2265 7.7092 -5.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 8.2837 -4.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4471 7.7729 -2.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 8.2685 -6.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 9.3489 -7.0835 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5186 10.1042 -6.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9672 9.9932 -8.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2305 9.9498 -9.3386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 8.7419 -7.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 9.5125 -7.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 10.8822 -6.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 11.6449 -6.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1946 11.0563 -6.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3219 9.7015 -6.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 8.9128 -7.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3092 7.4628 -7.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 6.7240 -6.4016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1136 6.9059 -8.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 7.7595 -9.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 7.2333 -11.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2527 5.8625 -11.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0613 5.0107 -10.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1218 5.5236 -8.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2088 5.0652 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3822 5.5406 0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 4.5419 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 -0.2211 -0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -2.6807 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 -3.9262 -0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -2.7216 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 -0.2624 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1264 4.3584 0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7303 5.4581 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 5.3271 -2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8472 4.2275 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 5.2655 -3.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 6.1758 -6.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4232 9.1323 -4.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8646 8.2218 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5424 7.4689 -7.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5693 8.7029 -6.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 7.8014 -7.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1693 11.3495 -6.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 12.7084 -6.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 11.6639 -6.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3019 9.2485 -6.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 8.8294 -9.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4123 7.8924 -11.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3959 5.4556 -12.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 3.9418 -10.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 4.8577 -8.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1529 10.6154 -8.4755 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 26 27 2 0 0 0 0 26 71 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 41 2 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03815810 $$$$ ZINC03816030 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 7.2760 -2.2374 -7.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5532 -1.8115 -6.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2535 -1.4674 -5.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5445 -2.4480 -4.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 -2.1358 -4.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 -0.8354 -4.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 0.1459 -4.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 -0.1716 -5.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6613 -0.5160 -3.6578 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 0.6814 -3.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3931 1.5161 -3.1364 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2820 0.9791 -2.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 2.1959 -1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5012 1.9866 -0.9361 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 0.3537 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2927 0.1041 -2.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0158 -0.4967 -1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0968 -0.0440 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -0.8371 -0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 -2.0924 -1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 -2.5482 -1.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 -1.7573 -2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6877 -3.1069 -0.9187 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 -2.0321 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1378 -0.7876 -0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1887 -2.7899 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3143 -1.6184 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2235 -2.0087 1.6101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 3.3351 -1.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 3.1219 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2595 4.1905 -1.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8137 5.4728 -1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 5.6921 -1.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 4.6322 -1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6226 -3.1098 -7.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7919 -1.4194 -8.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2161 -2.4863 -8.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2067 -0.9391 -6.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0374 -2.6295 -5.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9229 -3.4589 -4.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8004 -2.9019 -3.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 1.1570 -5.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3293 0.5921 -6.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9327 -1.1563 -3.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0589 0.9287 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 -0.4861 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 -3.5228 -2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 -2.1117 -2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6585 -1.0748 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7524 -0.0851 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1888 -0.3164 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9901 -3.7172 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8748 -2.1733 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6359 -3.0191 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 2.1221 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2876 4.0266 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 6.3064 -1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 6.6956 -1.8977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 4.8047 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0252 -0.8165 2.0749 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03816030 $$$$ ZINC03816775 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 -5.4378 6.0780 -9.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5082 6.3646 -8.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6476 7.7771 -8.2478 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6281 8.1547 -7.2793 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6946 7.3850 -6.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2251 9.4836 -6.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9473 9.2988 -5.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7276 9.4941 -6.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5543 9.3266 -5.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6000 8.9596 -4.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 8.7580 -3.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9985 8.9347 -4.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3419 8.7780 -3.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1103 8.9745 -4.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 8.8048 -3.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 8.4454 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2141 8.2439 -1.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 8.4110 -2.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2619 7.8474 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 6.3865 -0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 5.6410 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 5.7284 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 6.3503 0.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0569 4.2513 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0204 3.5615 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 2.1849 -0.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 1.4789 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 2.1667 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1163 3.5433 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -0.0037 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0682 -0.6943 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0826 -2.0741 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 -2.7720 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -2.0921 0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 -0.7123 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9671 8.3084 -7.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0546 8.2033 -9.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7325 6.5277 -10.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4868 6.5015 -9.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3314 5.0006 -9.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2135 5.9149 -7.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4592 5.9410 -8.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0151 9.8161 -5.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0721 10.2316 -7.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6934 9.7787 -7.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6026 9.4794 -6.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8723 8.4687 -2.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9535 8.7838 -4.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 9.2587 -5.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0115 8.9571 -4.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 8.3176 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 8.2578 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 8.2370 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3948 8.2581 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9033 5.6044 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2292 6.1371 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3342 4.6266 -0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8401 4.1078 -0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8693 1.6514 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 1.6191 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 4.0756 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8868 -0.1505 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 -2.6102 -0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0457 -3.8519 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8535 -2.6422 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -0.1826 1.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0625 8.5620 -7.2203 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 36 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03816775 $$$$ ZINC03819097 -OEChem-08230709463D 63 68 0 1 0 0 0 0 0999 V2000 4.3709 6.7336 -7.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7454 5.6760 -7.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 5.3447 -7.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 4.3660 -8.8452 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 4.0859 -9.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 4.8840 -8.7785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7449 3.0636 -10.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6997 2.2962 -10.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 1.3420 -11.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 1.1404 -12.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2936 1.9004 -11.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 2.8671 -10.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6756 1.6817 -12.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7271 2.4412 -11.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0121 2.2366 -12.2614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2620 1.2761 -13.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2138 0.5140 -13.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 0.7124 -13.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7173 -0.3508 -14.6719 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0146 0.1693 -15.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4209 0.8876 -13.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3414 5.9667 -7.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1806 5.1913 -5.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 5.7811 -5.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 5.2082 -3.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 4.1006 -3.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 3.5220 -2.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6929 4.0421 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 5.1458 -1.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 5.7283 -3.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4405 5.5166 -0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5668 4.2688 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 3.5965 -0.0203 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5045 3.9320 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.0738 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7838 1.6476 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 2.4630 2.2799 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6759 6.2893 -6.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 7.1506 -7.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 7.5259 -6.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 2.4494 -10.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 0.7508 -12.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 0.3924 -13.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8561 3.4609 -10.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5361 3.1900 -11.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8257 2.8263 -11.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 0.1196 -13.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9417 0.8440 -15.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7091 -0.6436 -15.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4069 5.9319 -7.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 7.0037 -6.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 5.2260 -5.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 4.1543 -6.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 3.6923 -4.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8656 2.6599 -1.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 6.5905 -3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 5.7429 -1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0932 6.3696 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 3.6146 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 4.5519 1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3698 1.6123 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 1.7586 -0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0841 0.3613 1.6309 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 44 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC03819097 $$$$ ZINC03819098 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 3.8310 8.5337 4.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 8.6620 3.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 9.8089 3.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 9.4928 2.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 8.1854 1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 7.6484 2.8565 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6627 7.4307 0.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 8.1134 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 7.4121 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 6.0250 -0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 5.3321 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 6.0370 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 3.8488 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 3.1288 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 1.7487 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 1.7852 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 3.1722 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 1.1017 -0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 5.3393 -1.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 6.1104 -2.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 11.2015 3.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9521 11.6976 2.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2900 13.0181 3.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 13.6091 2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0612 12.9326 1.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 13.5371 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5247 14.8172 1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8227 15.4933 2.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7356 14.8914 2.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4340 16.8612 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3037 17.1167 1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6554 15.6852 0.7790 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7078 15.6377 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9840 15.2424 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3359 13.8653 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5996 13.2964 0.1238 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0237 7.4790 4.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 9.0302 4.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4131 8.9990 5.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1605 9.1932 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5182 7.9442 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3099 5.5066 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1907 3.6511 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1459 1.1930 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 3.7256 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4126 0.1318 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2346 1.5970 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9556 5.4414 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1140 6.7236 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7560 6.7542 -3.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8926 11.8682 3.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9721 11.1886 4.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 11.0309 2.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7165 11.7105 1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7654 11.9349 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6910 13.0102 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1846 15.4211 3.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6523 17.6168 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0522 16.8619 3.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7341 17.6398 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2043 17.6721 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7682 15.9439 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8917 15.2216 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4672 13.2708 1.3048 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 22 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 43 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 33 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03819098 $$$$ ZINC03819611 -OEChem-08230709463D 60 64 0 1 0 0 0 0 0999 V2000 -12.9506 -3.2253 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4034 -2.8025 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3199 -1.9440 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7839 -1.5082 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3347 -1.9265 -1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4146 -2.7894 -1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6029 -0.5720 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3927 -1.3318 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2270 -0.6348 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2574 0.7639 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1065 1.4868 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8637 0.8267 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6623 1.5498 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 0.8680 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 -0.5386 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -1.2547 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8249 -0.5913 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0288 -1.3125 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 1.6238 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8394 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 1.7155 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1346 2.6215 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 0.8501 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 0.5812 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 -0.5415 2.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0355 -0.8136 3.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5010 0.0486 4.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -0.1996 6.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6965 0.6573 7.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 1.7803 6.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7262 2.0523 5.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 1.1905 4.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 1.4352 2.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 2.0866 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 1.7585 -2.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.7967 -3.8966 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8222 -3.1430 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8923 -1.6137 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9187 -1.5825 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8420 -3.1201 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6332 0.0515 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6416 0.0612 -0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2082 1.2760 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 2.5661 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 2.6296 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4823 -1.0548 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5481 -2.3341 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0153 -2.3924 0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -0.0948 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 1.3729 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9600 -1.2057 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4563 -1.6877 3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -1.0660 6.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4864 0.4640 8.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8020 2.4443 7.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3056 2.9262 5.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 2.2986 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 2.7816 -1.6688 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03819611 $$$$ ZINC03820542 -OEChem-08230709463D 69 72 0 0 0 0 0 0 0999 V2000 -4.3645 13.3517 1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7771 12.3534 2.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 11.7551 2.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8652 13.0609 4.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 12.7070 5.0936 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 11.3089 2.9257 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 11.6763 3.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2325 12.9979 3.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 13.3687 3.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0773 12.4231 3.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 11.1067 3.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5113 10.7307 3.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8911 10.0799 3.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4867 10.0048 2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6062 8.9622 1.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 8.8871 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 7.8889 0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5944 8.1289 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2367 6.9127 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 5.9727 0.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1223 6.5427 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 5.8453 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 6.4835 0.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8101 4.3699 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 3.6406 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 2.2636 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 1.6007 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 2.3169 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5879 3.6994 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 1.6602 -0.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4275 0.2338 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6988 6.6856 0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5585 7.7606 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9170 7.5431 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4265 6.2622 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5780 5.1921 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2174 5.3974 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4112 12.8686 0.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0419 14.2055 1.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3463 13.6923 1.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4753 11.1115 3.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8628 12.5582 2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0563 11.1693 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 13.7359 3.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7028 14.3971 4.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0932 12.7141 3.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 9.7015 2.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 9.1059 3.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6687 10.3646 4.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 10.9787 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7091 9.7201 1.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 7.9883 2.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3838 9.2469 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 9.8611 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 8.6024 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0578 9.0898 0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 4.1547 0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 1.7008 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 0.5221 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6632 4.2574 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -0.0665 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -0.1565 0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 -0.1636 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1622 8.7616 1.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5839 8.3750 1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4905 6.0970 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9811 4.1941 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5558 4.5611 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7189 14.0842 4.3329 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 69 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03820542 $$$$ ZINC03820544 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 -8.4572 13.8914 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4934 12.7595 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6803 11.5448 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8023 10.5045 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7220 10.6791 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 11.9101 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4253 12.9398 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7774 9.5698 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 8.4684 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5589 9.7988 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 10.9637 -1.5929 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0182 10.8153 -2.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1825 11.7113 -2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 11.2510 -3.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 9.8994 -3.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 8.9984 -2.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 9.4447 -2.2701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 8.8251 -1.5387 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 7.3942 -1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 7.0980 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 5.6260 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0314 4.9184 0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 3.4745 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3742 2.8539 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 1.5048 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 0.7668 1.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 1.3756 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 2.7279 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 0.6444 1.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 -0.7663 1.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -1.3432 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 -1.4216 1.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0501 -1.0404 2.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -0.1219 3.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1102 14.4866 1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5142 14.5202 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4443 13.4861 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5159 11.4111 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9495 9.5571 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7009 12.0534 -1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2854 13.8904 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 12.7639 -2.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5756 11.9447 -4.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 9.5529 -4.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2893 7.9495 -2.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3148 6.8231 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8185 7.1115 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 7.6691 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 7.3807 -0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1000 5.1476 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 5.3968 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2733 3.4283 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 1.0247 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 -0.2879 1.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0001 3.2027 1.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 -1.2753 -0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -2.3877 0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 -0.7778 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7201 -1.0760 2.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1526 -2.5049 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 -1.1509 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2369 -2.3049 3.3208 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 18 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03820544 $$$$ ZINC03823013 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 -0.9676 1.1119 -2.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4283 1.6107 -1.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4751 1.0917 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 1.5905 1.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 1.0714 2.4925 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0386 1.3616 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3633 1.6615 3.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 0.9440 4.7118 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0698 -0.3533 2.5597 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0101 -1.0150 3.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0852 -0.3046 3.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.9796 4.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -2.3620 4.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 -3.0721 3.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -2.4017 3.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 -3.1763 2.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0326 -3.1946 1.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 -3.8576 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 -4.5050 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0265 -5.1586 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 -5.1824 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 -4.5396 -1.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 -3.8748 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 -4.5626 -3.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 -5.2029 -4.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6774 -5.2260 -5.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 -5.9010 -6.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6061 -5.9290 -7.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5314 -5.2714 -8.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -5.2630 -9.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3556 -4.6187 -10.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4000 -3.9656 -9.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4904 -3.9538 -8.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5617 -4.6085 -7.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 -4.6074 -6.1269 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -3.1549 -10.2260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9678 0.0219 -2.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 1.4817 -3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 1.4767 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4359 1.2460 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 2.7007 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 0.0017 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 1.4565 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 2.6805 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9434 1.2257 1.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 0.7752 3.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 -0.4271 4.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -2.8879 4.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1661 -4.1517 3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0951 -4.1982 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 -2.7011 2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 -2.7464 0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1180 -4.4939 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8418 -5.6562 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7106 -5.6974 -1.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 -3.3764 -1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 -4.0649 -3.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 -5.7006 -3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4815 -6.3957 -5.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 -6.4418 -8.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1400 -5.7648 -10.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -4.6137 -11.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -3.4435 -7.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2576 2.9840 4.0293 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 64 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 35 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03823013 $$$$ ZINC03827101 -OEChem-08230709463D 73 76 0 1 0 0 0 0 0999 V2000 -15.2683 6.4712 -5.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1900 7.4961 -4.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2713 8.8871 -4.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1352 9.5700 -5.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2113 10.8760 -5.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6891 10.9480 -7.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7647 12.1675 -7.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3543 13.3220 -7.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8726 13.2536 -5.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8002 12.0386 -5.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4246 14.5213 -7.8488 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8197 9.0090 -4.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8966 8.6614 -5.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6722 8.1386 -5.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3563 7.9576 -4.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2740 8.2974 -3.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4985 8.8256 -3.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1486 7.4417 -3.7941 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8890 7.2821 -2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4907 6.6924 -2.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2128 6.5215 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8145 5.9318 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5366 5.7609 0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8787 5.0617 1.2116 S 0 0 2 0 0 0 0 0 0 0 0 0 -3.8260 3.7661 0.6303 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7073 4.9239 3.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3550 4.3483 3.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 5.1959 3.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0406 4.6562 3.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 3.2779 3.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 2.4937 3.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 3.0416 3.4457 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.5826 9.5038 -5.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9771 10.6346 -4.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2064 11.2095 -4.7144 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0535 10.6648 -5.6639 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6725 9.5433 -6.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4445 8.9593 -6.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5132 6.7020 -6.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0897 5.4730 -5.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2577 6.5084 -5.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2464 7.3775 -3.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0189 7.3389 -3.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0035 10.0500 -7.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1391 12.2248 -8.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5547 14.1535 -5.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4261 11.9863 -4.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6257 14.7529 -8.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1414 8.8022 -6.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9573 7.8697 -6.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0264 8.1513 -2.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2100 9.0937 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6302 6.6102 -1.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9460 8.2523 -1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7496 7.3642 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4337 5.7221 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9539 5.8496 -0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2698 7.4917 -0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 6.6036 -0.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7575 4.9615 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2777 5.0890 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5936 6.7312 1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4869 4.2696 3.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 5.9118 3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 6.2651 3.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 5.2941 3.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 2.8231 4.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9676 1.4195 3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3191 11.0582 -3.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5111 12.0846 -4.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.0170 11.1171 -5.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.3391 9.1242 -7.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1490 8.0838 -6.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 2 0 0 0 0 3 33 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > ZINC03827101 $$$$ ZINC03849491 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 8.9568 -8.2743 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0973 -7.2502 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8556 -7.6098 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0644 -6.6735 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5140 -5.3765 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7577 -5.0108 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5504 -5.9540 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2136 -3.6971 0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3446 -2.6696 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 -2.8879 0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8356 -1.2933 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9342 -0.2275 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2012 1.1190 0.1973 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2221 2.0040 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 3.2009 0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 1.4744 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.1442 -0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 1.4164 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 0.1474 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1735 -0.5292 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 0.0399 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0220 1.2913 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 1.9883 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 3.2172 -1.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 3.7339 -1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 5.0977 -2.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3595 5.4040 -3.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 -0.2861 0.0483 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 1.5608 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0886 1.7913 1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3969 2.2221 1.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1443 2.4342 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5861 2.2106 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2795 1.7745 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6717 1.5316 -2.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2401 -1.0366 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3542 -0.8330 0.4592 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5927 -8.7722 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3199 -9.0113 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5793 -7.7800 -2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5036 -8.6243 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0955 -6.9576 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8972 -4.6466 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5202 -5.6739 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1553 -3.5254 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 3.2122 -0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 -0.3000 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -1.5082 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 -0.4984 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 1.7250 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4254 3.0634 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7113 3.8121 -0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8183 5.8226 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9764 4.6792 -3.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 6.3814 -3.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5040 1.6302 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8357 2.3976 2.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1661 2.7747 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1721 2.3774 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2025 2.4482 -2.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4515 1.2266 -2.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9216 0.7442 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 28 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC03849491 $$$$ ZINC03849495 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 4.9354 16.0928 0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 14.8962 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 15.0751 1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 13.9799 1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 12.7029 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8680 12.5197 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 13.6224 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3678 11.2281 0.6549 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5237 10.2122 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3378 10.4337 0.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 8.8447 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 7.7909 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4415 6.4538 -0.1062 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4853 5.5791 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 4.3898 -0.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 6.1110 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0358 5.4514 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 4.0247 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 3.5315 -2.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 2.1910 -2.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 1.3275 -1.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 1.8008 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9517 3.1446 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 3.6095 0.2464 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8343 2.6557 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8087 3.3498 1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 3.0910 1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 7.8565 -0.2648 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7605 6.0100 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 5.6450 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5232 5.2035 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3660 5.1345 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9092 5.5021 -0.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 5.9396 -1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1118 6.3397 -2.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4259 8.5842 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5320 8.3775 0.6475 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5693 16.4109 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 15.8262 -0.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2664 16.9069 -0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 16.0726 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1601 14.1231 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 11.8478 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5930 13.4834 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3219 11.0633 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9787 5.9771 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 4.2007 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7512 1.8111 -3.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0858 0.2782 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 1.1214 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3769 2.1941 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2965 1.8877 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4509 4.0605 2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7881 3.5884 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 2.3803 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5675 5.7026 2.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8829 4.9156 2.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3831 4.7930 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5696 5.4468 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2953 7.4027 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6382 5.7642 -3.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 6.1416 -2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 28 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC03849495 $$$$ ZINC03849920 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 4.3248 -2.7712 -3.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0581 -2.0341 -2.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0795 -1.0486 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9203 -0.3715 -1.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7322 -0.6812 -2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -1.6751 -3.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 -2.3449 -3.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 0.0023 -1.8148 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 1.3135 -1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6747 1.8888 -1.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 2.0463 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5862 3.4064 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6293 4.2566 -0.6516 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4083 5.5274 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3224 6.2920 -0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 5.9771 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 7.2098 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 7.4659 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5053 8.6648 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8505 8.8967 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6440 7.9491 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 6.7600 -1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 6.5146 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9690 8.1857 -0.8319 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4778 9.4273 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9552 9.5127 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4660 10.6171 -1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 4.4624 -0.7762 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9431 3.7711 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5174 3.2531 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8129 2.7757 0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5381 2.8126 -0.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9691 3.3276 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6757 3.8120 -1.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0582 4.3784 -3.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 1.3711 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 0.8355 -1.3676 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 -3.6523 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 -3.0785 -4.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1817 -2.1161 -2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 -0.8085 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9376 0.3978 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2101 -1.9212 -3.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8634 -3.1150 -4.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 -0.4674 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1424 8.0015 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 9.4037 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 9.8185 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7069 6.0272 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 5.5902 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9643 10.2518 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3110 9.4881 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5929 8.6633 -0.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8284 11.4665 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5248 10.6783 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 3.2241 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2600 2.3728 1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5511 2.4386 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5381 3.3554 -2.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5596 3.5815 -3.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8374 4.8186 -3.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3309 5.1448 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 28 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC03849920 $$$$ ZINC03849925 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 -6.7308 5.5712 -9.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9185 5.0229 -8.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6665 5.8121 -7.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 5.3128 -6.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4263 4.0166 -6.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6768 3.2285 -7.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4264 3.7320 -8.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 3.5081 -5.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9683 3.8601 -3.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 4.6841 -3.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2452 3.2529 -2.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 3.6180 -1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 3.1629 -0.1795 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4051 3.6123 0.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9190 3.2147 2.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4806 4.6211 0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 5.2488 2.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5673 5.0836 3.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 5.0027 3.6008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7033 4.8531 4.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 4.7707 5.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 4.8450 5.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4497 5.0004 4.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1020 4.6174 7.2139 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6824 4.5482 7.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 4.3789 8.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4362 3.4989 9.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 4.7896 -0.7763 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 2.2068 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6406 2.6105 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3652 1.6657 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0527 0.3187 -0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -0.0863 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2779 0.8539 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7163 0.4116 -0.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 2.2839 -2.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4094 1.5153 -3.1133 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0672 6.0509 -10.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2674 4.7571 -9.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4454 6.3020 -8.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0525 6.8198 -7.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7252 5.9298 -5.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2893 2.2216 -7.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6250 3.1182 -9.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 2.9022 -5.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9546 5.8693 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5017 5.0621 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 4.7947 5.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 4.7805 6.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5156 5.0577 4.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 3.6987 6.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2327 5.4673 6.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 4.9831 9.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0585 2.8947 8.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 3.3776 10.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 3.6622 -0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 1.9790 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 -0.4183 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5079 -1.1389 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 0.3129 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3515 1.1517 -0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 -0.5498 -0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 28 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC03849925 $$$$ ZINC03850083 -OEChem-08230709463D 70 74 0 1 0 0 0 0 0999 V2000 -2.3209 -7.3148 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 -6.9945 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -6.0913 0.5823 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8354 -5.2052 1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5499 -6.8533 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1907 -5.6760 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 -6.6336 -1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5323 -6.2529 -3.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5653 -4.9137 -3.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 -3.9528 -2.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 -4.3322 -1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -3.3887 -0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 -2.0244 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -1.1151 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8033 0.3455 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2015 1.2162 1.1602 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4463 1.6887 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 2.4767 2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0966 2.4676 3.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 1.6584 2.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0011 1.4521 2.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 2.0374 3.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 2.8339 4.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 3.0564 4.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5878 3.1514 3.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 3.8714 2.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7123 4.4158 2.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0653 4.2478 3.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4799 5.1096 1.8135 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1056 5.2975 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8450 5.9275 -0.1902 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9590 4.8268 0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 4.1192 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 3.6965 0.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6418 5.0865 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 3.9728 -2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4190 3.9367 -2.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5114 2.7202 -3.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3388 2.0819 -3.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5437 2.8452 -2.5639 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5310 -7.8253 2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 -6.3889 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1989 -7.9583 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 -6.4840 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 -7.9204 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7861 -7.7394 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4278 -6.2098 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -7.1537 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1277 -7.6801 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 -7.0028 -3.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8628 -4.6188 -4.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2446 -2.9069 -2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1260 -1.8752 -1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 -1.7807 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1863 -1.2643 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8815 -1.3588 0.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 0.5892 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 0.4947 -0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 1.4846 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 0.8341 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 1.8743 3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3308 3.2870 5.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0609 3.6755 4.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7850 3.1081 4.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3242 5.4773 2.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0892 6.0326 -1.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 5.1391 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1852 4.6930 -2.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3617 2.3691 -4.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0803 1.1190 -3.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 59 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 2 0 0 0 0 25 64 1 0 0 0 0 26 33 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 40 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 39 2 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 M END > ZINC03850083 $$$$ ZINC03850092 -OEChem-08230709463D 70 74 0 1 0 0 0 0 0999 V2000 -6.3843 2.2714 1.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4466 1.1309 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 1.4772 -0.2505 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2563 2.4403 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8035 1.5527 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7449 0.4126 -0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1488 -0.8979 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2197 -1.8749 -1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 -1.5433 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 -0.2337 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 0.7477 -0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0063 2.0361 -0.5564 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 2.3081 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 3.8001 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1370 4.0912 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3828 5.5198 -0.4488 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4469 6.4377 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6915 7.6853 -0.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7810 7.4806 0.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5742 6.1081 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 5.6052 2.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 6.4538 3.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0159 7.8099 2.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0061 8.3256 1.6598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8276 8.9043 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6086 8.9666 -2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6120 10.1600 -3.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9264 11.1284 -3.3177 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 10.1519 -4.6825 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 9.0898 -4.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8389 9.1442 -5.9976 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 7.9707 -4.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 7.8398 -3.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5113 6.8185 -2.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0572 6.8643 -4.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2797 5.9451 -5.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1894 6.0513 -6.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 4.9876 -7.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 4.3000 -6.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 4.8845 -5.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8093 3.1896 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1371 2.4124 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8747 2.0247 2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0216 0.2127 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6938 0.9898 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3055 0.5896 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5365 2.3227 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3132 1.7994 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 -1.1594 -0.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5373 -2.8988 -1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 -2.3083 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 0.0255 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0448 1.7297 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2993 2.0309 -1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 4.3784 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 4.0772 0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 3.5129 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 3.8141 -1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 6.2329 -2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 4.5504 2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 6.0587 4.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1873 8.4636 3.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 9.3824 1.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3243 9.7898 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 10.9309 -5.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9191 7.2604 -5.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3973 6.3097 -3.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 6.8033 -7.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 4.7709 -8.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 3.4259 -6.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 59 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 2 0 0 0 0 25 64 1 0 0 0 0 26 33 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 2 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 40 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 39 2 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 M END > ZINC03850092 $$$$ ZINC03851208 -OEChem-08230709463D 56 59 0 0 0 0 0 0 0999 V2000 -7.2945 0.7267 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0958 1.6774 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7999 0.8641 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 1.8149 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 1.0553 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 1.7529 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 1.7806 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 3.1752 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 3.8520 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 3.1411 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 3.9359 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 5.2142 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 5.5471 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 4.5692 0.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 3.5909 0.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 4.5369 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 5.5664 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0049 5.5342 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4322 4.4730 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5618 3.4437 2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 3.4725 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 5.9862 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 7.1601 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 8.0926 -2.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 7.8770 -3.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 9.1768 -3.3046 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 9.4083 -2.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 10.7356 -3.4413 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 7.9941 -1.9911 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 10.1447 -4.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 9.7774 -5.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 8.8067 -5.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2557 0.0935 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2178 1.3060 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2641 0.1032 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1262 2.3009 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1346 2.3106 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7695 0.2406 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 0.2310 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 2.4384 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6399 2.4481 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 1.2534 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 4.9319 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 3.6646 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 6.4313 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 6.3932 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6871 6.3365 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4480 4.4477 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 2.6162 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 2.6681 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 5.6216 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 10.1332 -3.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 11.1421 -3.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 10.5287 -6.5396 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03851208 $$$$ ZINC03851501 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 -4.9647 5.0577 0.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 5.8822 0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 5.2500 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 3.8711 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3190 3.2241 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 3.9783 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 5.3531 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 5.9942 -0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5116 7.3501 -0.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 8.0507 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5489 9.5566 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7499 10.2954 -0.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 10.6873 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6881 11.3603 0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 11.6511 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 11.2643 -2.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1944 10.5862 -1.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2471 1.7572 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 1.0880 -0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 1.7619 -1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2747 2.9075 -2.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 1.1326 -2.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4329 1.8717 -3.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 1.0133 -4.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6277 -0.1198 -4.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9897 1.5048 -5.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7874 0.6752 -6.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -0.6890 -6.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3814 -1.5247 -7.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3665 -1.0204 -8.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5983 0.3650 -8.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7975 1.2265 -7.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0331 2.6099 -7.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0200 3.1066 -8.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 2.2606 -9.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6081 0.9141 -9.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0741 4.3931 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8486 4.4646 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8508 5.6864 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4567 3.2935 0.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 3.4824 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 5.9340 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 7.8172 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1730 7.7457 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 9.7901 -1.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0020 9.8616 0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 10.4640 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 11.6623 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 12.1803 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 11.4915 -3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6108 10.2840 -2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 1.2141 0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 0.0387 -0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6013 2.1645 -4.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 2.7633 -3.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 2.4350 -6.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8169 -1.1143 -5.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 -2.5908 -7.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 -1.6847 -8.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4321 3.2773 -6.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1964 4.1717 -8.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5818 2.6798 -9.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2240 0.2706 -9.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > ZINC03851501 $$$$ ZINC03855028 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 -4.4010 0.4814 -1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3968 1.8287 -0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2030 2.3350 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 1.5522 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8371 2.0745 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 3.3876 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 4.1651 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1285 3.6419 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2494 4.4087 0.3419 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0136 4.3575 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8411 5.4417 1.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5860 5.8746 1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3725 1.2469 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 1.8227 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 3.2559 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0487 3.7134 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1133 5.0481 -1.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 5.9409 -1.1721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4066 5.4833 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 4.1500 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 7.3769 -1.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5457 8.2726 -0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6162 9.6071 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 10.0583 -2.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3322 9.1749 -3.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2596 7.8373 -2.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 1.0204 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -0.1578 0.2446 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 1.5899 -0.3064 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1613 0.8344 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 1.2062 -0.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4445 0.3538 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8188 0.6237 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7555 -0.3641 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3946 -1.6563 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0596 -1.9557 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1142 -0.9727 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -0.8934 0.1885 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4130 0.2032 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7366 0.3980 -1.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0566 -0.1847 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1248 0.5391 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 3.7928 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8791 5.0139 1.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3494 3.3353 1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 4.6843 2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6936 6.8752 2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2642 5.1865 2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 5.8921 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 0.1805 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 3.0215 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6399 5.4030 -2.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 6.1751 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 3.7959 1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0168 7.9221 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 10.3013 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0627 11.1043 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 9.5329 -3.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7308 7.1486 -3.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 2.5293 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1335 1.6193 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7986 -0.1317 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1488 -2.4203 0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7626 -2.9567 0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 38 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 M END > ZINC03855028 $$$$ ZINC03856606 -OEChem-08230709463D 53 56 0 0 0 0 0 0 0999 V2000 -7.9014 -6.5918 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8931 -5.9075 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8867 -4.5252 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8890 -3.8272 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9030 -4.5116 -1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9037 -5.8939 -1.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8824 -2.3203 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5331 -1.8498 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3492 -0.5033 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0663 0.0199 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8787 1.4006 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9826 2.2506 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2628 1.7209 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4462 0.3458 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3401 2.5493 0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6306 1.9354 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6945 3.0026 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1814 3.4817 1.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1536 4.4644 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6467 4.9602 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1639 4.4771 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1877 3.4985 -1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 1.9641 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3163 3.3166 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5305 3.4021 0.0357 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 1.6422 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 1.1571 0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 1.7155 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 0.7519 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -0.4389 -0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9057 -7.6718 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8913 -6.4528 2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8802 -3.9905 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9093 -3.9662 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9098 -6.4286 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3907 -1.9598 0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3986 -1.9497 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2127 -0.6417 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8405 3.3211 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4452 -0.0645 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7418 1.3201 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7341 1.3106 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7993 3.0911 2.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5305 4.8421 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4089 5.7253 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5492 4.8645 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8105 3.1210 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0440 4.1146 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 2.3477 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3053 2.3381 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 1.2165 -0.0264 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 33 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 35 1 0 0 0 0 6 36 1 0 0 0 0 7 8 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 M CHG 1 53 -1 M END > ZINC03856606 $$$$ ZINC03856609 -OEChem-08230709463D 56 59 0 0 0 0 0 0 0999 V2000 9.9931 5.4442 -0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5427 4.9244 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6204 3.8947 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1490 3.3844 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6037 3.9003 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5217 4.9339 -1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1439 2.2616 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8224 2.8052 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7912 1.9201 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4844 2.3802 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 1.4720 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 0.1035 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 -0.3500 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0481 0.5569 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -1.6847 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -2.0819 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 -3.5864 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7703 -4.2816 1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8452 -5.6619 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 -6.3464 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8248 -5.6508 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 -4.2708 -1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 1.9610 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4051 2.1971 0.0193 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4690 3.7195 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7714 3.2674 0.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 5.0279 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 5.3025 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 6.8151 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0740 7.0976 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8636 6.1830 0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7131 6.2492 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9110 5.3231 2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2685 3.4887 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2387 3.4987 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8733 5.3402 -2.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2922 1.6447 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2766 1.6517 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 3.4416 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8725 -0.6031 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0677 0.2008 -0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 -1.6852 -0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1263 -1.6935 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 -3.7466 2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 -6.2054 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 -7.4246 -0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8482 -6.1855 -2.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7050 -3.7274 -2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2905 5.7621 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8248 4.8700 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 4.8619 0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1323 7.2476 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 7.2557 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 8.3652 0.0838 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856609 $$$$ ZINC03856618 -OEChem-08230709463D 59 63 0 1 0 0 0 0 0999 V2000 9.4773 -3.9332 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1677 -3.2001 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4740 -2.8119 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2722 -2.1398 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 -1.8502 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -2.2473 -2.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 -2.9191 -2.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9041 -1.9484 -4.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5837 -2.3294 -5.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 -1.7280 -6.4985 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 -1.0273 -5.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7478 -1.3013 -4.2275 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0703 -0.3708 -5.7431 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7054 -0.1746 -7.1483 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6069 -0.0071 -7.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 1.0399 -7.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5360 2.2845 -6.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 2.8649 -5.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3411 3.9752 -5.6853 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5033 4.5579 -4.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 4.1455 -6.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 3.0939 -7.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 3.0085 -9.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 3.9484 -9.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0953 4.9879 -8.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7308 5.0911 -7.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -1.4004 -7.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8079 -2.3415 -6.9229 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2218 -0.9931 -1.7557 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2911 -5.0066 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1143 -3.7009 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9736 -3.6222 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8742 -3.0352 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 -1.8398 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2095 -3.2240 -3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5248 -2.8513 -5.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 -0.0410 -5.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 1.1334 -8.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 0.9115 -6.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 2.5073 -4.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 2.2025 -9.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9145 3.8816 -10.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7588 5.7232 -9.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 5.9033 -6.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 -1.4470 -8.9286 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 42 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03856618 $$$$ ZINC03856619 -OEChem-08230709463D 56 59 0 1 0 0 0 0 0999 V2000 9.4772 -3.9333 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1674 -3.2007 -1.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4737 -2.8124 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2722 -2.1398 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 -1.8502 -1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4516 -2.2473 -2.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6643 -2.9200 -2.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9043 -1.9480 -4.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5839 -2.3291 -5.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4858 -1.7271 -6.4985 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 -1.0260 -5.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7483 -1.3004 -4.2275 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0717 -0.3683 -5.7431 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7069 -0.1719 -7.1483 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6085 -0.0054 -7.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 1.0436 -7.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 2.2874 -6.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5331 2.7112 -5.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 3.8479 -5.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9248 4.5706 -6.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9256 4.1464 -7.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 3.0059 -7.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 5.6920 -5.7994 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9926 -1.3971 -7.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 -2.3378 -6.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2218 -0.9931 -1.7557 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2913 -5.0068 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1141 -3.7010 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9736 -3.6220 -0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8738 -3.0360 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7357 -1.8394 0.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2087 -3.2256 -3.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5247 -2.8516 -5.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 -0.0379 -5.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 1.1373 -8.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9264 0.9161 -6.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9871 2.1507 -4.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2262 4.1762 -4.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 4.7071 -8.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 2.6750 -8.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0821 6.5034 -5.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 -1.4432 -8.9284 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 5 6 2 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 39 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856619 $$$$ ZINC03856715 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 8.9873 -3.6577 -2.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6840 -2.9293 -1.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9470 -2.5170 -3.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 -1.8485 -2.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -1.5886 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0362 -2.0077 -0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.6758 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0423 -3.1292 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -0.9320 -1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9409 -1.4094 -4.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3818 -1.6566 -5.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0598 -0.9307 -6.2819 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 -0.3675 -4.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7893 -0.7653 -3.8772 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 0.3079 -4.9201 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 0.6536 -6.1954 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9925 0.8948 -6.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3082 1.8639 -5.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 3.0657 -5.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 3.5094 -4.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1805 4.6238 -4.4387 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 5.1212 -3.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4592 4.9373 -5.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8182 3.9751 -6.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9277 4.0420 -7.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 5.0435 -8.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 5.9953 -7.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1972 5.9479 -6.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4103 -0.5165 -6.6862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3642 -1.5348 -6.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 -4.7304 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4464 -3.3257 -3.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6580 -3.4438 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 -2.7167 -4.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6872 -1.8129 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 -4.1354 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1000 -3.1321 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8775 -2.4480 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -0.1107 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -1.6641 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2808 -2.1545 -5.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 0.5518 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2300 2.0665 -6.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4056 1.6543 -5.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 3.0531 -3.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 3.3050 -8.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 5.0946 -9.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 6.7808 -8.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6947 6.6928 -5.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2626 -0.4276 -7.8443 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03856715 $$$$ ZINC03856722 -OEChem-08230709463D 58 61 0 1 0 0 0 0 0999 V2000 -0.7249 7.0058 -10.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 7.0954 -8.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 6.5230 -7.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1254 6.6067 -6.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 7.2645 -5.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 7.8392 -6.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 7.7541 -7.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8309 8.3174 -8.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 8.9798 -8.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8704 9.5379 -9.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7034 10.8207 -9.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5962 11.3308 -10.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6622 10.5621 -10.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8324 9.2813 -10.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 8.7692 -9.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 7.3525 -4.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1872 5.9919 -5.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6048 4.7151 -5.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8552 4.5238 -4.5369 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6897 6.1471 -3.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7431 6.6792 -4.5593 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 6.7025 -2.7407 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 5.9211 -2.0423 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1021 4.8731 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5544 6.4444 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2780 6.2024 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1032 5.0219 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 4.7999 1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 5.7563 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 6.9391 0.8544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2822 7.1612 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7143 6.0508 -2.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 6.7267 -3.7678 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 6.1043 -10.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 7.8809 -10.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 6.9674 -10.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 6.0109 -8.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 8.3528 -6.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4056 8.2687 -7.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4866 9.7923 -7.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8731 11.4230 -9.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 12.3313 -10.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3618 10.9620 -11.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6653 8.6807 -10.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0694 7.7686 -9.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4341 8.2013 -3.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 7.4850 -3.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 6.4348 -3.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2740 4.0153 -6.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1802 7.6087 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 7.5134 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3761 5.9231 -0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8812 4.2728 0.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7956 3.8774 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 5.5810 2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3331 7.6880 0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 8.0837 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8026 5.4156 -2.3065 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 14 2 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03856722 $$$$ ZINC03856723 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 5.0277 -1.3390 -4.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 -1.8176 -2.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0805 -2.2792 -3.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7828 -2.7217 -1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 -2.6961 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8850 -2.2285 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -1.7938 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9122 -1.3388 -1.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 -1.3419 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -0.8076 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -1.6714 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -1.1813 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 0.1726 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 1.0364 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 0.5463 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9315 -3.1735 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1729 -3.2192 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7252 -3.3761 -3.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3523 -3.9771 -2.8639 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1315 -3.9670 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8929 -3.5225 -0.9807 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0239 -4.3289 -0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3648 -4.8010 -0.4484 C 0 0 1 0 0 0 0 0 0 0 0 0 13.7168 -4.2669 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3207 -4.5436 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4642 -3.0587 0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4286 -2.2698 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2322 -0.9782 0.8394 N 0 0 0 0 0 0 0 0 0 0 0 0 15.8004 -0.2277 0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1080 -0.9026 1.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5742 -2.2015 1.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4214 -2.4312 2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8104 -1.3898 3.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3297 -0.1057 3.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4695 0.1425 2.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3161 -6.2784 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2688 -6.8757 -0.6626 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 -0.2717 -4.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 -1.8801 -4.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -1.5191 -3.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 -2.2975 -4.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4157 -2.2047 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -0.7119 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 -2.3607 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.7292 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -1.8562 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 0.5562 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 2.0943 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 1.2212 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5659 -2.3693 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2246 -3.4679 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5506 -4.0288 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2975 -3.1876 -4.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7609 -4.2697 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9225 -5.0039 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2959 -4.9739 0.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2397 -2.6049 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0114 -3.4277 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9161 -1.5673 3.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8351 0.7072 3.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8657 1.1452 2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4363 -6.9308 -1.0899 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03856723 $$$$ ZINC03856724 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 5.0277 -1.3390 -4.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7878 -1.8176 -2.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0805 -2.2792 -3.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7828 -2.7217 -1.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1759 -2.6961 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8850 -2.2285 -0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1862 -1.7938 -1.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9122 -1.3388 -1.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 -1.3419 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9463 -0.8076 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -1.6714 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4057 -1.1813 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 0.1726 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 1.0364 -0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7147 0.5463 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9315 -3.1735 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1729 -3.2192 -2.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7252 -3.3761 -3.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3523 -3.9771 -2.8639 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1315 -3.9670 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8929 -3.5225 -0.9807 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0239 -4.3289 -0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 13.3648 -4.8010 -0.4484 C 0 0 2 0 0 0 0 0 0 0 0 0 13.3155 -5.3746 -1.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9056 -5.6892 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0608 -6.9325 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0283 -7.1261 1.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5030 -8.3754 1.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7489 -8.7425 1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2080 -9.0361 0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2148 -8.1612 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0938 -8.5674 -1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9717 -9.8148 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9806 -10.6817 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1022 -10.3011 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2797 -3.6186 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8553 -2.4968 -0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 -0.2717 -4.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 -1.8801 -4.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9625 -1.5191 -3.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5481 -2.2975 -4.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4157 -2.2047 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 -0.7119 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 -2.3607 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -2.7292 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2341 -1.8562 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6460 0.5562 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2422 2.0943 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5431 1.2212 0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5659 -2.3693 0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2246 -3.4679 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5506 -4.0288 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2975 -3.1876 -4.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7609 -4.2697 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9358 -5.9680 0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8718 -5.1439 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6647 -6.4024 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8677 -7.8983 -1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6517 -10.1285 -2.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8968 -11.6644 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3339 -10.9826 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5662 -3.8118 -0.9691 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03856724 $$$$ ZINC03856737 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 9.5912 -4.0156 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9784 -3.6749 -2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7149 -4.9655 -2.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9473 -2.7921 -2.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6801 -2.9377 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 -2.6763 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0408 -2.0002 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -1.5813 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 -1.8494 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9435 -2.5259 -3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 -1.4105 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4297 -1.5660 -5.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0847 -0.8864 -6.2797 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0202 -0.4593 -4.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -0.8559 -3.8785 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7673 0.1319 -4.9242 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1436 0.4945 -6.1993 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4101 -0.2426 -6.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3769 0.5273 -6.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 -0.8598 -5.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 -1.7065 -6.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7023 -2.9806 -6.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 -3.4043 -5.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4355 -2.5558 -4.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 -1.2835 -4.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6313 1.8544 -6.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 2.4586 -5.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 -0.9171 -1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7241 -0.6841 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4133 0.0593 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -0.6411 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 0.0407 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 1.4230 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2002 2.1235 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 1.4416 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9009 -4.6446 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5302 -4.5489 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7789 -3.0962 -0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2783 -4.7227 -3.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6539 -5.4987 -3.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0246 -5.5944 -2.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1350 -1.8727 -2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8864 -3.3254 -3.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5108 -2.5494 -3.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8115 -3.0016 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6951 -1.7988 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 -2.7319 -4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -1.9852 -5.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 0.3058 -4.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6381 1.1987 -5.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8362 0.8827 -6.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1754 -1.3739 -7.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 -3.6435 -7.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -4.3982 -4.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -2.8867 -3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6914 -0.6204 -3.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 -0.0899 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 -1.6382 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2300 -1.7211 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -0.5065 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 1.9558 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1919 3.2034 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3336 1.9888 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1906 2.3943 -7.7754 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 47 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 64 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03856737 $$$$ ZINC03856738 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 9.6563 -3.8946 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0512 -3.5388 -2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8649 -4.8139 -3.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9890 -2.5841 -2.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7148 -2.8727 -1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2306 -2.6764 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 -2.0659 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -1.6474 -1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8494 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 -2.4609 -3.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -1.4102 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5301 -0.7061 -5.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1357 -0.4628 -6.1555 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -1.3093 -5.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 -1.6932 -4.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 -1.5096 -5.4054 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 -0.9895 -6.6342 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6855 -1.0531 -7.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 -1.8176 -6.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 -3.2290 -7.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 -3.7282 -8.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -5.0464 -8.4367 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -5.6198 -9.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7321 -5.4377 -7.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -4.3149 -6.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -4.4186 -4.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 -5.6091 -4.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -6.7180 -5.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 -6.6393 -6.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 0.4489 -6.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7652 0.9847 -5.3635 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0523 -1.0476 -1.3929 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 -0.8800 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2739 -0.2021 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.9596 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1165 -0.3379 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1951 1.0414 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 1.7989 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 1.1771 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9881 -4.5747 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6228 -4.3764 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7890 -2.9862 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4338 -4.5604 -3.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8315 -5.2956 -3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1968 -5.4940 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1217 -1.6757 -2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9556 -3.0659 -3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5579 -2.3306 -3.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8122 -3.0013 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6334 -1.9155 0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3586 -2.6163 -4.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5556 -0.3858 -5.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -1.9941 -4.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -1.8268 -6.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7741 -1.3773 -7.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -3.1718 -9.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 -3.5598 -4.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4786 -5.6877 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1309 -7.6518 -4.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 -7.5076 -7.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3419 -0.2670 0.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5411 -1.8555 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 -2.0372 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0195 -0.9297 -0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1596 1.5274 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8993 2.8766 0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0983 1.7690 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 1.1348 -7.4264 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 51 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 68 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03856738 $$$$ ZINC03856739 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 9.5913 -4.0154 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9783 -3.6751 -2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7149 -4.9659 -2.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9470 -2.7923 -2.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6799 -2.9380 -1.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2303 -2.6763 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0407 -2.0004 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 -1.5815 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8494 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9431 -2.5266 -3.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -1.4102 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 -1.5658 -5.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0852 -0.8855 -6.2797 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 -0.4581 -4.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 -0.8551 -3.8785 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7680 0.1333 -4.9242 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 0.4963 -6.1993 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9131 0.8244 -6.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1433 1.6307 -5.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8782 2.8668 -5.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0667 3.2660 -4.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7809 4.4330 -4.2340 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 4.9129 -3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 4.8277 -5.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5168 3.8639 -6.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 4.0051 -7.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3292 5.0805 -8.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 6.0341 -7.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 5.9141 -6.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4269 -0.7013 -6.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 -1.7504 -6.1672 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 -0.9174 -1.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 -0.6846 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 0.0585 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 -0.6421 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0188 0.0396 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 1.4219 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 2.1225 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 1.4408 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9013 -4.6442 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5305 -4.5485 -0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7790 -3.0958 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2781 -4.7234 -3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6540 -5.4990 -3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0248 -5.5947 -2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1346 -1.8728 -2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8861 -3.3255 -3.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5102 -2.5499 -3.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8116 -3.0013 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6950 -1.7991 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2966 -2.7332 -4.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -1.9856 -5.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3036 0.3069 -4.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 1.8407 -6.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 1.3349 -5.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 2.7426 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 3.2671 -8.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 5.1890 -9.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 6.8785 -7.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 6.6611 -5.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 -0.0904 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 -1.6389 0.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2298 -1.7221 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -0.5078 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 1.9545 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 3.2025 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3329 1.9882 -0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 -0.6026 -7.9376 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 51 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 25 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 68 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03856739 $$$$ ZINC03856752 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 -1.6073 -0.6127 -2.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -0.9306 -2.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4757 -1.5383 -3.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8362 -1.8377 -3.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -1.5164 -2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -0.9035 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6059 -0.6072 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 1.9108 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 2.1282 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 2.5689 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 2.8027 3.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 2.5908 3.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 2.1446 2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 -0.5558 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 -2.4972 -4.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -2.8145 -5.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 -3.5575 -6.4976 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3956 -3.3720 -5.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7947 -2.7809 -4.3256 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 -3.7449 -5.4788 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1790 -4.3912 -6.7119 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6367 -3.9763 -7.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6778 -4.1434 -6.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9221 -2.6710 -7.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0367 -2.0391 -8.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2541 -0.7039 -8.0745 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3690 -0.0437 -8.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2855 -0.4371 -6.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0731 -1.6566 -6.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0592 -1.6922 -4.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2419 -0.5389 -3.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4461 0.6675 -4.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 0.7245 -5.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 -5.8736 -6.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4096 -6.3422 -5.6379 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 0.3848 -2.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -1.3441 -2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0215 -0.6488 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -1.7860 -4.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 -1.7467 -2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0053 1.8021 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5445 1.7859 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6486 1.9498 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 2.7342 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 3.1507 4.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 2.7734 4.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0633 1.9790 2.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7361 -1.3927 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 -0.3493 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 0.3262 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7274 -2.6591 -5.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3503 -3.5780 -4.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2117 -4.4783 -6.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0351 -4.6971 -7.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9679 -2.5144 -9.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9005 -2.6273 -4.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2268 -0.5663 -2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5882 1.5706 -4.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6281 1.6681 -6.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2609 -6.6734 -7.6501 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03856752 $$$$ ZINC03856753 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 0.1903 10.5378 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 9.6011 -1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1211 8.2590 -1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 7.3933 -2.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0178 7.8864 -4.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 9.2305 -4.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 10.0900 -3.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 11.4131 -3.3965 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 11.8288 -3.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 13.3166 -3.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 13.8144 -4.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1728 15.1793 -5.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 16.0460 -4.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 15.5480 -2.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9718 14.1833 -2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 9.7654 -5.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4467 5.9494 -2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 5.0963 -3.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 3.5488 -2.8347 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 4.1891 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 5.4725 -1.3718 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 3.5176 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.0738 0.0196 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9035 1.8075 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 1.6865 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 2.3256 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 3.4854 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 3.7460 1.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6490 4.5278 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 2.7303 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 1.7960 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 0.6478 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1786 0.4369 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1953 1.3552 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9639 2.4953 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 1.9564 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 10.5896 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 11.5314 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4623 10.1700 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 7.8793 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 7.2174 -4.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3745 11.5864 -2.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4728 11.3123 -4.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 13.1370 -5.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 15.5684 -6.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1939 17.1122 -4.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 16.2252 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8935 13.7942 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5287 9.7200 -5.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 9.1633 -6.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 10.7998 -5.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 5.3003 -4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 4.0034 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 0.6026 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 2.0322 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 4.1198 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 -0.0713 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3765 -0.4513 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1778 1.1745 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7615 3.2042 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 17 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03856753 $$$$ ZINC03856770 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 -5.1913 -2.6839 0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 -1.9870 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3695 -2.3007 1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2985 -2.4884 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3451 -0.4979 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0676 0.0228 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8788 1.4006 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9822 2.2475 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 1.7203 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4414 0.3479 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6986 -0.1685 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7812 0.7589 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0883 0.0092 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6571 -0.4196 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8534 -1.1119 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4865 -1.3659 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9206 -0.9321 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7214 -0.2448 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 1.9641 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 3.3165 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5306 3.4022 0.0272 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 1.6422 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 1.1571 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 1.7155 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1346 2.6215 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 0.8501 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 0.5812 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 1.4419 3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 1.1979 4.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 0.0874 4.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -0.7761 3.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -0.5293 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 2.0866 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 1.7585 -2.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -2.3267 1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3398 -3.7610 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6077 -2.4605 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3377 -1.8042 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5180 -3.3778 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8365 -1.9435 2.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7149 -2.2650 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4470 -3.5655 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2667 -1.9920 -1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 -0.6362 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8391 3.3152 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1117 2.3758 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7463 1.4505 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6963 1.3169 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1647 -0.2173 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2954 -1.4511 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4231 -1.9035 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4152 -1.1305 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2793 0.0941 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 4.1144 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -0.0948 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 1.3729 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 2.3071 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 1.8724 5.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -0.1056 5.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -1.6439 4.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -1.2042 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 2.7816 -1.6688 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03856770 $$$$ ZINC03856771 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 -2.2314 9.2864 -4.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 9.2336 -5.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1736 10.5886 -6.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 8.9111 -6.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 8.1644 -6.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 7.4154 -5.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 6.4300 -6.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 6.1972 -7.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 6.9458 -8.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 7.9302 -7.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 8.6663 -8.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 8.3730 -10.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 9.2822 -10.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 8.8934 -10.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 9.7296 -11.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 10.9499 -12.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 11.3363 -11.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 10.5025 -11.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 5.6266 -5.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 4.7271 -6.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 4.0822 -4.6824 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 5.0678 -3.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 5.7708 -4.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 5.0854 -2.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 4.2049 -1.4458 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9279 3.2620 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.9366 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 4.8671 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 5.9621 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1794 9.5161 -4.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8499 10.0597 -3.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4688 8.3210 -4.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 10.5510 -7.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7920 11.3619 -6.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 10.8183 -6.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 7.9458 -5.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6020 9.6844 -5.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1798 8.8735 -7.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 7.5951 -4.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 5.4311 -8.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 6.7660 -9.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 8.5296 -10.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 7.3352 -10.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 7.9380 -10.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8538 9.4279 -11.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 11.6017 -12.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 12.2897 -12.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 10.8043 -11.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9011 4.4751 -7.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 5.6806 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.8845 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 3.3553 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.9201 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 4.2404 -0.9191 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03856771 $$$$ ZINC03856772 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 0.1105 9.8100 0.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 10.5700 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7661 11.6623 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6489 11.2087 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 9.6138 -1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 8.2777 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 7.3950 -2.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 7.8637 -4.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 9.1995 -4.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 10.0772 -3.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 11.3932 -3.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 11.8022 -4.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 13.2828 -4.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 13.7446 -4.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 15.1029 -4.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 15.9990 -4.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 15.5370 -4.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 14.1789 -4.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 5.9587 -2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 5.1072 -3.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 3.5696 -2.8456 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 4.2110 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 5.4855 -1.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 3.5458 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 2.1093 0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8451 1.8585 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 1.7439 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 2.4199 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 1.8847 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7968 0.7975 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5145 2.6401 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 3.9681 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 3.7835 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 4.8183 2.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 6.0073 2.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 6.1943 2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 5.1864 1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 1.9279 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0926 9.3550 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 10.5016 1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6279 9.0318 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 12.2038 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 12.3540 -0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 11.2073 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3873 10.4305 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 11.9003 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 11.7502 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 7.9169 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 7.1813 -4.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 9.5631 -5.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 11.5842 -5.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 11.2615 -5.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 13.0443 -4.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 15.4639 -4.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 17.0601 -4.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 16.2370 -5.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 13.8179 -5.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 5.3073 -4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 4.0312 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 2.0752 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 0.6634 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 0.8831 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 4.6799 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 6.8078 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 7.1395 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 5.3419 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 16 17 2 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 33 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03856772 $$$$ ZINC03856773 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 5.6337 -1.7836 -5.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 -1.3849 -4.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5416 -2.0445 -4.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7613 0.1360 -4.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 -1.8405 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 -2.5065 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 -2.9276 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2271 -2.6740 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -2.0023 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.5892 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9627 -3.6435 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 -4.0586 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0861 -4.8305 -1.9539 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5397 -4.5250 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 -3.8930 -3.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1490 -4.8663 -4.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4276 -5.5814 -4.8175 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0292 -5.2420 -3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1755 -5.3017 -6.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5364 -3.8402 -6.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8345 -2.8723 -6.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4713 -1.6702 -6.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1549 -0.8247 -7.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6280 -1.8396 -5.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7166 -3.2053 -5.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8036 -3.6756 -4.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7722 -2.8038 -4.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6864 -1.4548 -4.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6249 -0.9701 -5.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1747 -7.0616 -4.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0425 -7.4766 -4.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7476 -2.8672 -5.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0442 -1.4541 -6.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6166 -1.3137 -5.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0341 -1.7605 -3.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9522 -1.7150 -4.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6556 -3.1280 -4.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7443 0.6059 -4.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1719 0.4655 -4.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2539 0.4201 -3.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 -2.7011 -4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -2.9986 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 -1.8013 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5112 -3.9507 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7291 -4.6318 -5.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0844 -5.9025 -6.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5382 -5.5589 -6.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9050 -3.0205 -7.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8769 -4.7240 -4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6109 -3.1674 -3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4594 -0.7780 -4.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5670 0.0814 -5.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2071 -7.9189 -4.6630 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 16 17 2 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 33 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03856773 $$$$ ZINC03856786 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 6.0902 -6.5760 -0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 -5.2165 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 -4.1396 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 -3.7864 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 -2.7994 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 -2.1583 -0.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -2.5169 -1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 -3.5086 -1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -1.8404 -3.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7502 -2.0906 -4.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 -1.0364 -5.4106 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 -0.3675 -4.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 -0.9788 -3.1496 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 0.5496 -4.5073 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5672 1.1940 -5.8179 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9786 0.5363 -6.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 1.4715 -6.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 0.1662 -6.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -0.4001 -7.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -1.5817 -7.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 -2.1705 -7.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 -1.8105 -5.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 -0.7285 -5.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 -0.6875 -3.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 -1.7053 -3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -2.7775 -3.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 -2.8355 -5.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 2.4929 -5.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 2.8442 -4.8087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 -1.1883 -0.6505 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 -0.8014 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 0.2723 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0886 -0.0753 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 0.9096 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6815 2.2420 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 2.5896 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5821 1.6048 0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 -6.5673 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8526 -7.3549 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3575 -6.7742 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 -5.0183 -1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2440 -5.2252 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 -4.2839 1.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 -2.5280 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 -3.7868 -2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5948 -2.7461 -4.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 0.7650 -3.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 2.0132 -5.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 2.0716 -7.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 0.0155 -8.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 0.1435 -3.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 -1.6751 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 -3.5746 -3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -3.6743 -5.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 -0.4183 1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -1.6658 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 -1.1163 0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 0.6380 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 3.0115 -0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9108 3.6307 0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 1.8764 0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 3.2594 -6.9093 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 62 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03856786 $$$$ ZINC03856787 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 8.7239 -5.1650 -2.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9871 -3.6594 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6841 -2.9305 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 -2.6763 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 -2.0080 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8494 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -2.5183 -3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -1.4102 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -1.6578 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -0.9307 -6.2809 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.3672 -4.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -0.7656 -3.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 0.3087 -4.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.6550 -6.1955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9959 0.8960 -6.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 1.8657 -5.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 3.0671 -5.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 3.5104 -4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 4.6244 -4.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 5.1215 -3.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 4.9380 -5.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 3.9763 -6.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 4.0434 -7.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 5.0445 -8.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 5.9959 -7.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 5.9483 -6.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 -0.5147 -6.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.5329 -6.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6663 -5.6922 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2644 -5.4965 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0533 -5.3788 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4466 -3.3279 -3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6577 -3.4456 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8117 -3.0013 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.8125 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3049 -2.7183 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2816 -2.1568 -5.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.5527 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 2.0687 -6.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 1.6563 -5.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 3.0542 -3.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 3.3067 -8.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 5.0957 -9.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 6.7811 -8.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 6.6928 -5.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -0.4252 -7.8453 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 28 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 62 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03856787 $$$$ ZINC03856788 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 11.4598 -3.5407 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1232 -2.8656 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 -3.6611 -2.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1781 -3.7694 -3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9022 -5.0454 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6837 -2.9313 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 -2.6763 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 -2.0080 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8494 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 -2.5199 -3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -1.4102 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -1.6578 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -0.9307 -6.2809 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.3672 -4.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -0.7656 -3.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 0.3087 -4.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.6550 -6.1955 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4207 -0.1331 -6.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 0.8015 -5.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 -0.5316 -5.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -1.3969 -6.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8577 -2.6218 -6.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9473 -2.9769 -4.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -2.1094 -3.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 -0.8867 -4.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 1.9563 -6.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6400 2.5351 -6.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6056 -3.5732 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2698 -2.9740 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4562 -4.5559 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1268 -1.8504 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9774 -2.8332 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 -4.9370 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 -5.6121 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8443 -5.5732 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8117 -3.0013 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.8125 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3037 -2.7205 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2816 -2.1568 -5.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.5527 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 1.5263 -5.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 1.1453 -6.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 -1.1176 -7.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 -3.2994 -6.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 -3.9320 -4.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 -2.3866 -2.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 -0.2088 -3.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 2.4723 -7.8613 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 47 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 64 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03856788 $$$$ ZINC03856789 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 10.1789 -5.8292 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -5.0425 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9879 -3.6581 -2.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1799 -3.7662 -3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1243 -2.8619 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 -2.9292 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2311 -2.6751 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -2.0029 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -1.8443 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9480 -2.5178 -3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -1.4005 -4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3912 -1.6432 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 -0.9124 -6.2809 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 -0.3543 -4.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 -0.7567 -3.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 0.3213 -4.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 0.6725 -6.1956 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4325 -0.1124 -6.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 0.8177 -5.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8612 -0.5171 -5.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 -1.3786 -6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8466 -2.6050 -6.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9392 -2.9657 -4.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4928 -2.1020 -3.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 -0.8778 -4.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8047 1.9761 -6.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 2.5526 -6.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2822 -5.9376 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0426 -5.2948 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1197 -6.8155 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8015 -4.9340 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0410 -5.5768 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0668 -3.3891 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1835 -1.8756 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9322 -2.7538 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8126 -2.9997 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 -1.8038 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3050 -2.7181 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 -2.1403 -5.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 0.5617 -4.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4681 1.5392 -5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 1.1651 -6.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 -1.0950 -7.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 -3.2796 -7.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3607 -3.9220 -4.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5655 -2.3836 -2.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6053 -0.2029 -3.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3734 2.4967 -7.8536 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 47 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 64 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03856789 $$$$ ZINC03856790 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 11.4598 -3.5407 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1232 -2.8656 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 -3.6611 -2.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1781 -3.7694 -3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9022 -5.0454 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6837 -2.9313 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 -2.6763 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 -2.0080 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8494 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 -2.5199 -3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -1.4102 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -1.6578 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -0.9307 -6.2809 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.3672 -4.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -0.7656 -3.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 0.3087 -4.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.6550 -6.1955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9959 0.8960 -6.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 1.8657 -5.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 3.0671 -5.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 3.3439 -4.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1641 4.4432 -3.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6636 5.2715 -4.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 4.9977 -6.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 3.8954 -6.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 -0.5147 -6.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.5329 -6.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4562 -4.5559 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6056 -3.5732 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2698 -2.9740 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1268 -1.8504 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9774 -2.8332 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 -5.6121 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8443 -5.5732 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 -4.9370 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8117 -3.0013 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.8125 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3033 -2.7211 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2816 -2.1568 -5.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.5527 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 2.0687 -6.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 1.6564 -5.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 2.6992 -3.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 4.6573 -2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 6.1329 -4.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 5.6450 -7.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 3.6817 -7.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -0.4252 -7.8453 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 47 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 64 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03856790 $$$$ ZINC03856791 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 10.1789 -5.8292 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -5.0425 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9879 -3.6581 -2.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1799 -3.7662 -3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1243 -2.8619 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 -2.9292 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2311 -2.6751 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -2.0029 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -1.8443 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9480 -2.5178 -3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -1.4005 -4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3912 -1.6432 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 -0.9124 -6.2809 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 -0.3543 -4.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 -0.7567 -3.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 0.3213 -4.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 0.6725 -6.1956 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0074 0.9168 -6.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 1.8822 -5.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 3.0823 -5.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 3.3537 -4.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1674 4.4518 -3.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 5.2844 -4.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 5.0159 -6.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6508 3.9148 -6.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -0.4953 -6.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -1.5163 -6.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1197 -6.8155 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2822 -5.9376 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0426 -5.2948 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8015 -4.9340 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0410 -5.5768 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9322 -2.7538 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0668 -3.3891 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1835 -1.8756 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8126 -2.9997 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 -1.8038 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3050 -2.7181 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 -2.1403 -5.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 0.5617 -4.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 2.0888 -6.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 1.6693 -5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0077 2.7057 -3.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3689 4.6618 -2.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 6.1448 -4.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 5.6666 -7.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4487 3.7053 -7.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 -0.4013 -7.8532 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 47 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 64 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03856791 $$$$ ZINC03856792 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 9.0102 -5.8386 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8849 -4.8052 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7455 -5.2179 -0.6219 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1351 -5.3585 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1287 -6.5275 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6922 -4.1403 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -3.7865 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0841 -2.7995 0.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 -2.1584 -0.6463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3920 -2.5170 -1.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3691 -3.5099 -1.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 -1.8404 -3.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7504 -2.0906 -4.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8993 -1.0363 -5.4108 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 -0.3675 -4.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 -0.9788 -3.1497 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 0.5496 -4.5074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5673 1.1940 -5.8180 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9786 0.5363 -6.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 1.4715 -6.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 0.1662 -6.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -0.4001 -7.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6069 -1.5817 -7.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 -2.1705 -7.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7301 -1.8105 -5.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 -0.7285 -5.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0986 -0.6875 -3.8725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 -1.7053 -3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2596 -2.7775 -3.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2967 -2.8355 -5.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3314 2.4929 -5.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9126 2.8442 -4.8087 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 -1.1884 -0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 -0.8015 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 0.2722 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 -0.0754 0.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0406 0.9094 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6813 2.2419 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 2.5895 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5823 1.6046 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3810 -5.8929 -0.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8219 -5.5446 0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6294 -6.8147 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2657 -3.8291 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5140 -4.7509 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3170 -6.8215 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8906 -7.3069 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7392 -6.3869 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 -4.2840 1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -2.5282 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 -3.7885 -2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5950 -2.7460 -4.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 0.7649 -3.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3535 2.0132 -5.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0165 2.0716 -7.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7232 0.0155 -8.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6349 0.1435 -3.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6412 -1.6751 -2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6998 -3.5746 -3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -3.6743 -5.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0616 -0.4185 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 -1.6660 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -1.1165 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 0.6378 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 3.0114 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 3.6305 0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6069 1.8762 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3663 3.2595 -6.9093 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 51 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 68 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03856792 $$$$ ZINC03856793 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 6.8794 -7.8959 -0.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9034 -6.7246 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5694 -5.4471 -0.7510 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9245 -5.6074 -1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7521 -5.0891 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5695 -4.3196 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9787 -3.9343 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0639 -2.8980 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 -2.2462 -0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3215 -2.6331 -1.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 -3.6752 -1.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 -1.9377 -3.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6467 -2.2165 -4.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8189 -1.1217 -5.4678 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6699 -0.4027 -4.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9953 -1.0314 -3.1882 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6955 0.5593 -4.5137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5787 1.2093 -5.8214 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9897 0.5552 -6.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1047 1.4873 -6.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6208 0.1824 -6.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 -0.3794 -7.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 -1.5621 -7.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9189 -2.1483 -7.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 -1.7961 -5.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 -0.7165 -5.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0929 -0.6809 -3.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6576 -1.7016 -3.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -2.7715 -3.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -2.8242 -5.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3420 2.5086 -5.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9239 2.8559 -4.8062 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -1.2305 -0.6834 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.8371 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 0.3068 0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 0.0522 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 1.1015 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4204 2.4054 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 2.6601 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7993 1.6108 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7736 -7.6898 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4050 -8.8061 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1550 -8.0263 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6278 -6.5943 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0092 -6.9307 -0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3969 -4.9288 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4753 -5.9046 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2265 -4.1790 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 -4.4428 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6091 -2.5990 1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7089 -3.9788 -2.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4579 -2.9083 -4.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0905 0.8024 -3.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3425 2.0238 -5.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 2.0925 -7.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7054 0.0401 -8.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 0.1483 -3.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -1.6756 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 -3.5711 -3.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 -3.6613 -5.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1427 -0.5217 1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8023 -1.6797 1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3331 -0.9665 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9108 0.9026 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 3.2253 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2639 3.6788 0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8415 1.8097 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3755 3.2799 -6.9045 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 51 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 68 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03856793 $$$$ ZINC03856794 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 11.4598 -3.5407 -1.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1232 -2.8656 -1.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9862 -3.6611 -2.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1781 -3.7694 -3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9022 -5.0454 -1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6837 -2.9313 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 -2.6763 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 -2.0080 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8494 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 -2.5199 -3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -1.4102 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -1.6578 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -0.9307 -6.2809 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.3672 -4.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -0.7656 -3.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 0.3087 -4.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.6550 -6.1955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9959 0.8960 -6.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 1.8657 -5.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 3.0671 -5.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 3.5104 -4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 4.6244 -4.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 5.1215 -3.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 4.9380 -5.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 3.9763 -6.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 4.0434 -7.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6645 5.0445 -8.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 5.9959 -7.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 5.9483 -6.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 -0.5147 -6.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.5329 -6.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2698 -2.9740 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4562 -4.5559 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6056 -3.5732 -2.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1268 -1.8504 -1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9774 -2.8332 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0921 -5.6121 -1.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8443 -5.5732 -1.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7102 -4.9370 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8117 -3.0013 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.8125 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3037 -2.7205 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2816 -2.1568 -5.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.5527 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 2.0687 -6.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 1.6564 -5.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 3.0542 -3.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 3.3067 -8.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 5.0957 -9.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 6.7811 -8.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 6.6928 -5.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -0.4252 -7.8453 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 51 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 68 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03856794 $$$$ ZINC03856795 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 10.1789 -5.8292 -1.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9047 -5.0425 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9879 -3.6581 -2.1820 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1799 -3.7662 -3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1243 -2.8619 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 -2.9292 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2311 -2.6751 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0394 -2.0029 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7431 -1.8443 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9480 -2.5178 -3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9472 -1.4005 -4.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3912 -1.6432 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 -0.9124 -6.2809 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 -0.3543 -4.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 -0.7567 -3.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8653 0.3213 -4.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 0.6725 -6.1956 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0074 0.9168 -6.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3206 1.8822 -5.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 3.0823 -5.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 3.5205 -4.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 4.6350 -4.4192 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 5.1291 -3.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 4.9541 -5.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 3.9955 -6.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 4.0683 -7.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6781 5.0721 -8.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3099 6.0204 -7.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2114 5.9671 -6.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 -0.4953 -6.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -1.5163 -6.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2822 -5.9376 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0426 -5.2948 -1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1197 -6.8155 -1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8015 -4.9340 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0410 -5.5768 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0668 -3.3891 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1835 -1.8756 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9322 -2.7538 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8126 -2.9997 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6924 -1.8038 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3050 -2.7181 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2908 -2.1403 -5.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 0.5617 -4.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 2.0888 -6.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3954 1.6693 -5.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 3.0605 -3.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4568 3.3340 -8.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 5.1277 -9.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 6.8078 -8.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7073 6.7094 -5.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2454 -0.4013 -7.8532 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 51 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 26 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 68 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03856795 $$$$ ZINC03856800 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 4.8717 0.1236 -6.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7416 -0.4302 -4.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9157 -1.3950 -4.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0159 -0.8901 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -2.6111 -4.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7335 -1.8456 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9271 -2.5077 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6802 -2.9288 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2269 -2.6744 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0353 -2.0073 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.5892 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9611 -3.6464 -2.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6525 -4.1512 -1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0581 -4.8798 -1.9561 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5868 -4.4422 -3.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 -3.8100 -3.4185 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2424 -4.7020 -4.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5113 -5.4343 -4.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4936 -6.1853 -4.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7102 -6.1213 -6.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6454 -7.1703 -6.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8680 -8.4669 -5.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8894 -9.4280 -6.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6923 -9.0950 -6.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4718 -7.7996 -7.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4483 -6.8373 -6.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6451 -4.4726 -4.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4166 -3.2963 -4.4088 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 0.8110 -6.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5169 -0.6985 -6.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0184 0.6529 -5.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0963 0.3920 -4.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5948 -0.9594 -5.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 -3.1159 -5.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 -3.2984 -4.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 -2.2852 -5.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 -2.7036 -4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8080 -2.9997 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6834 -1.8102 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4157 -4.1188 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8613 -4.3991 -5.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6392 -5.3814 -6.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6930 -6.5919 -6.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8050 -8.7281 -5.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0618 -10.4401 -5.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9295 -9.8469 -6.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5367 -7.5395 -7.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2762 -5.8253 -7.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9087 -4.9229 -4.5158 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03856800 $$$$ ZINC03856801 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 3.5990 -3.5044 -4.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -2.5974 -4.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 -1.3849 -4.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0209 -0.8811 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 -0.4169 -4.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 -1.8405 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 -2.5073 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6805 -2.9284 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2271 -2.6740 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -2.0023 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.5892 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9618 -3.6452 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 -4.0602 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0846 -4.8333 -1.9539 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5379 -4.5282 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3973 -3.8954 -3.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1468 -4.8703 -4.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4249 -5.5862 -4.8175 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4508 -6.2754 -3.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5768 -6.3713 -6.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5198 -7.4434 -6.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7781 -8.7016 -5.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8069 -9.6836 -5.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5810 -9.4104 -6.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3245 -8.1536 -6.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2939 -7.1702 -6.7663 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5544 -4.5964 -4.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3161 -3.4143 -4.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -2.9502 -3.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 -4.3683 -4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 -3.8410 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 -2.2609 -5.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4264 -3.1516 -5.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6499 -0.9207 -5.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -0.0874 -5.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 0.4469 -4.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 -2.7032 -4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -2.9986 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 -1.8013 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5110 -3.9510 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7267 -4.6359 -5.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4623 -5.6946 -6.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5642 -6.8319 -6.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7375 -8.9164 -5.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0073 -10.6655 -5.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8237 -10.1788 -6.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3669 -7.9403 -7.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0937 -6.1884 -7.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8251 -5.0280 -4.6651 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03856801 $$$$ ZINC03856802 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 -4.3756 9.6609 -4.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 8.5992 -4.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 9.2302 -5.9527 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1193 9.7076 -6.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 10.2769 -5.2902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 8.1610 -6.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7997 7.4132 -5.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0055 6.4280 -6.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0863 6.1944 -7.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 6.9418 -8.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 7.9260 -7.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 8.6606 -8.7152 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 8.3659 -10.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 9.2735 -10.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 8.8833 -10.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8315 9.7181 -11.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4189 10.9383 -12.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 11.3260 -11.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1896 10.4937 -11.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 5.6256 -5.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 4.7263 -6.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 4.0822 -4.6824 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 5.0678 -3.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 5.7707 -4.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 5.0854 -2.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 4.2049 -1.4458 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9279 3.2620 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.9366 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 4.8671 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 5.9621 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0248 9.2113 -3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7991 10.4672 -3.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9826 10.0605 -5.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9980 7.7928 -5.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 8.1995 -4.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 9.7996 -4.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 10.7265 -6.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 11.0503 -4.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7426 7.5935 -4.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5251 5.4292 -8.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0108 6.7611 -9.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 8.5231 -10.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9098 7.3276 -10.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2434 7.9280 -10.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8636 9.4153 -11.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 11.5889 -12.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 12.2794 -12.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 10.7967 -11.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 4.4740 -7.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 5.6806 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.8845 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 3.3553 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.9201 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 4.2404 -0.9191 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03856802 $$$$ ZINC03856803 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 3.5995 -3.5053 -4.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -2.5981 -4.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 -1.3853 -4.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0205 -0.8819 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7488 -0.4172 -4.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 -1.8405 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9276 -2.5069 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6807 -2.9280 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2271 -2.6740 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -2.0023 -0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.5892 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9623 -3.6443 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7047 -4.0594 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0853 -4.8319 -1.9539 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5388 -4.5266 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3980 -3.8942 -3.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1482 -4.8677 -4.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4265 -5.5834 -4.8175 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0280 -5.2447 -3.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1747 -5.3036 -6.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5364 -3.8423 -6.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6651 -2.9411 -6.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9947 -1.5999 -6.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2002 -1.1614 -6.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0738 -2.0633 -5.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7419 -3.4038 -5.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1728 -7.0635 -4.6913 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0405 -7.4781 -4.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3208 -4.3693 -4.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1123 -3.8416 -3.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7027 -2.9514 -3.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0171 -2.2619 -5.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4267 -3.1520 -5.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6494 -0.9206 -5.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1592 -0.0879 -5.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0275 0.4469 -4.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 -2.7025 -4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -2.9986 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6886 -1.8010 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5112 -3.9506 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7285 -4.6327 -5.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0833 -5.9048 -6.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5376 -5.5602 -6.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7252 -3.2844 -7.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3123 -0.8953 -7.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4597 -0.1142 -6.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0158 -1.7208 -5.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4246 -4.1085 -5.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2048 -7.9214 -4.6637 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 35 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03856803 $$$$ ZINC03856804 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 -1.3345 11.1607 1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2832 10.1238 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 10.5696 -0.7652 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5274 11.5720 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1312 10.5793 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 9.6132 -1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 8.2774 -1.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 7.3946 -2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3859 7.8630 -4.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 9.1986 -4.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6370 10.0764 -3.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 11.3920 -3.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 11.8006 -4.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 13.2808 -4.7305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8185 13.7408 -4.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 15.0987 -4.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 15.9962 -4.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7633 15.5360 -4.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5040 14.1782 -4.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 5.9586 -2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 5.1071 -3.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 3.5696 -2.8456 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 4.2110 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 5.4855 -1.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 3.5458 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 2.1093 0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8451 1.8585 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 1.7439 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 2.4199 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 1.8847 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7968 0.7975 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5145 2.6401 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 3.9681 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 3.7835 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 4.8183 2.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 6.0073 2.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 6.1943 2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 5.1864 1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 1.9279 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 10.8431 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3481 11.2533 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 12.1246 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2697 10.0312 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9795 9.1600 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 10.8969 -0.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 11.2710 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 9.5769 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 7.9168 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 7.1807 -4.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 9.5620 -5.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 11.5836 -5.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1310 11.2586 -5.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6217 13.0394 -4.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0818 15.4583 -4.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 17.0570 -4.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 16.2371 -5.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 13.8187 -5.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1736 5.3074 -4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 4.0312 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 2.0752 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 0.6634 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 0.8831 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 4.6799 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 6.8078 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 7.1395 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 5.3419 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 39 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 34 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03856804 $$$$ ZINC03856805 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 3.5990 -3.5044 -4.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -2.5974 -4.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 -1.3849 -4.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0209 -0.8811 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 -0.4169 -4.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 -1.8405 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 -2.5073 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6805 -2.9284 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2271 -2.6740 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -2.0023 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.5892 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9618 -3.6452 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 -4.0602 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0846 -4.8333 -1.9539 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5379 -4.5282 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3973 -3.8954 -3.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1468 -4.8703 -4.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4249 -5.5862 -4.8175 C 0 0 1 0 0 0 0 0 0 0 0 0 12.4508 -6.2754 -3.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5768 -6.3713 -6.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5198 -7.4434 -6.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6602 -8.7271 -5.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4864 -9.4008 -6.0239 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3432 -10.3407 -5.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5404 -8.5473 -6.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1462 -7.2837 -6.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4153 -6.2085 -7.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1131 -6.3892 -7.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5111 -7.6338 -7.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2139 -8.7085 -6.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5544 -4.5964 -4.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3161 -3.4143 -4.6170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -2.9502 -3.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 -4.3683 -4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 -3.8410 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 -2.2609 -5.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4264 -3.1516 -5.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6499 -0.9207 -5.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -0.0874 -5.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 0.4469 -4.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 -2.7032 -4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -2.9986 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 -1.8013 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5110 -3.9510 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7267 -4.6359 -5.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4623 -5.6946 -6.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5642 -6.8319 -6.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5651 -9.1632 -5.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8774 -5.2372 -7.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5479 -5.5570 -7.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4812 -7.7610 -7.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7363 -9.6728 -6.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8251 -5.0280 -4.6651 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 39 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 34 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03856805 $$$$ ZINC03856806 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 5.7966 6.7429 -0.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 5.3157 -0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 4.5086 0.1881 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9121 4.5565 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3210 5.0919 1.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3807 3.0728 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 2.7637 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 1.4350 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 0.4234 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 0.7395 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3258 2.0634 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6495 2.3717 -0.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5678 1.2841 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9784 1.8145 -0.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5920 2.1601 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8840 2.6516 -1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5663 2.7871 -0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9548 2.4362 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6608 1.9500 1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 1.0987 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 -0.2057 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.7829 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 2.0649 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 2.6444 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4698 2.1062 0.0264 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5016 1.1928 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4276 3.1378 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0889 3.3535 -2.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3019 4.3183 -2.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2263 4.1982 -3.8880 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7162 4.7817 -4.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9821 3.1259 -4.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5509 2.5461 -3.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3813 1.4306 -3.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 0.9004 -4.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0660 1.4651 -5.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 2.5696 -5.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8840 1.7992 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1195 2.0086 2.3544 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3862 7.3180 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5115 7.2109 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8835 6.7168 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5325 4.8478 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 5.3419 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 6.1304 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 5.0440 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7315 4.5169 2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3012 3.5500 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2662 -0.6067 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6599 -0.0437 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4343 0.5974 0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3817 0.7575 -1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0604 2.0500 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3616 2.9261 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5771 3.1676 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4879 2.5421 1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1830 1.6758 1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3688 -1.1099 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 3.6038 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4518 2.7746 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3307 4.0800 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8025 5.0772 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 0.9856 -2.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 0.0348 -4.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 1.0344 -6.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 3.0016 -6.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 1.2933 1.6907 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 39 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 34 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03856806 $$$$ ZINC03856807 -OEChem-08230709463D 68 72 0 1 0 0 0 0 0999 V2000 3.5990 -3.5044 -4.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -2.5974 -4.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 -1.3849 -4.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0209 -0.8811 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7495 -0.4169 -4.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 -1.8405 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9273 -2.5073 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6805 -2.9284 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2271 -2.6740 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -2.0023 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.5892 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9618 -3.6452 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7042 -4.0602 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0846 -4.8333 -1.9539 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5379 -4.5282 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3973 -3.8954 -3.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1468 -4.8703 -4.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4249 -5.5862 -4.8175 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0269 -5.2469 -3.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1726 -5.3076 -6.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5345 -3.8463 -6.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8330 -2.8782 -6.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4705 -1.6764 -6.6558 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1546 -0.8309 -7.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6273 -1.8462 -5.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7151 -3.2119 -5.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8021 -3.6825 -4.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7712 -2.8111 -4.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6862 -1.4621 -4.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6248 -0.9772 -5.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1711 -7.0662 -4.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0387 -7.4805 -4.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 -2.9502 -3.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 -4.3683 -4.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1116 -3.8410 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0172 -2.2609 -5.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4264 -3.1516 -5.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6499 -0.9207 -5.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -0.0874 -5.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 0.4469 -4.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2757 -2.7032 -4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -2.9986 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 -1.8013 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5110 -3.9510 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7267 -4.6359 -5.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0811 -5.9088 -6.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5351 -5.5647 -6.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9033 -3.0260 -7.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8747 -4.7308 -4.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6098 -3.1750 -3.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4596 -0.7857 -4.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5675 0.0743 -5.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2030 -7.9242 -4.6622 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 9 10 2 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 39 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 34 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03856807 $$$$ ZINC03856819 -OEChem-08230709463D 61 64 0 1 0 0 0 0 0999 V2000 -5.8700 -2.6813 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 -1.9870 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9411 -2.4936 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3451 -0.4979 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0676 0.0228 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8788 1.4006 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9822 2.2475 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 1.7203 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4414 0.3479 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6986 -0.1685 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7812 0.7589 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0883 0.0092 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6571 -0.4196 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8534 -1.1119 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4865 -1.3659 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9206 -0.9321 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7214 -0.2448 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 1.9641 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 3.3165 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5306 3.4022 0.0272 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 1.6422 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 1.1571 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 1.7155 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1346 2.6215 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 0.8501 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 0.5812 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 1.4419 3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 1.1979 4.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 0.0874 4.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -0.7761 3.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -0.5293 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 2.0866 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 1.7585 -2.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8029 -2.4597 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0185 -3.7584 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3041 -2.3205 -1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6175 -2.2086 0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0895 -3.5707 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8739 -2.2720 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4257 -1.9990 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 -0.6362 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8391 3.3152 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1117 2.3758 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7463 1.4505 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6963 1.3169 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1647 -0.2173 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2954 -1.4511 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4231 -1.9035 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4152 -1.1305 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2793 0.0941 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 4.1144 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -0.0948 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 1.3729 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 2.3071 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 1.8724 5.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -0.1056 5.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -1.6439 4.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -1.2042 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 2.7816 -1.6688 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03856819 $$$$ ZINC03856820 -OEChem-08230709463D 61 64 0 1 0 0 0 0 0999 V2000 -3.4188 8.6021 -4.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 9.2336 -5.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 10.2796 -5.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 8.1644 -6.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 7.4154 -5.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 6.4300 -6.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 6.1972 -7.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 6.9458 -8.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 7.9302 -7.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 8.6663 -8.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 8.3730 -10.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 9.2822 -10.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 8.8934 -10.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 9.7296 -11.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 10.9499 -12.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 11.3363 -11.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 10.5025 -11.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 5.6266 -5.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 4.7271 -6.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 4.0822 -4.6824 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 5.0678 -3.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 5.7708 -4.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 5.0854 -2.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 4.2049 -1.4458 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9279 3.2620 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.9366 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 4.8671 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 5.9621 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0372 9.3754 -4.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0586 7.8569 -5.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 8.1242 -4.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1154 9.7115 -6.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 10.7295 -6.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2272 11.0529 -4.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0003 9.8017 -4.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 7.5951 -4.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 5.4311 -8.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 6.7660 -9.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 8.5296 -10.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 7.3352 -10.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 7.9380 -10.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8538 9.4279 -11.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 11.6017 -12.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 12.2897 -12.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 10.8043 -11.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 4.4746 -7.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 5.6806 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.8845 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 3.3553 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.9201 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 4.2404 -0.9191 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03856820 $$$$ ZINC03856821 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 1.0110 10.1586 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 10.5644 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4175 10.5417 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 9.5967 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 8.2558 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 7.3623 2.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 7.8255 4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 9.1664 4.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 10.0547 3.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 11.3757 3.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 11.7787 4.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 13.2660 4.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 13.7647 4.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 15.1293 4.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 15.9947 4.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 15.4957 5.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 14.1314 5.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 5.9206 2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 5.0558 3.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 3.5175 2.8850 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 4.1761 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 5.4554 1.4403 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 3.5176 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.0738 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8950 1.7979 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 1.7001 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 2.3385 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 1.7675 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6641 2.6527 -0.7905 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5773 2.4682 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 3.8425 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 3.6979 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 4.7588 -2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 5.9342 -2.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 6.0817 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8478 5.0475 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 1.9564 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 9.1535 -0.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 10.8586 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0093 10.1748 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2078 11.5696 1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 10.8307 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 11.2416 -0.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 9.5365 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 7.8993 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 7.1350 5.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 9.5259 5.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 11.5306 5.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 11.2583 5.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 13.0884 4.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 15.5192 4.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 17.0606 4.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 16.1717 5.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 13.7415 5.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 5.2481 4.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 4.0125 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 2.0554 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 0.6167 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6987 0.7594 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 4.6511 -2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 6.7549 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6032 7.0166 -2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9037 5.1724 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 37 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 32 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03856821 $$$$ ZINC03856822 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 5.7495 -0.4169 -4.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 -1.3849 -4.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 -2.5974 -4.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 -1.8405 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 -2.5065 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 -2.9276 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2271 -2.6740 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -2.0023 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.5892 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9627 -3.6435 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 -4.0586 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0861 -4.8305 -1.9539 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5397 -4.5250 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 -3.8930 -3.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1490 -4.8663 -4.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4276 -5.5814 -4.8175 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0292 -5.2420 -3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1755 -5.3017 -6.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5364 -3.8402 -6.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8345 -2.8723 -6.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4713 -1.6702 -6.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1549 -0.8247 -7.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6280 -1.8396 -5.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7166 -3.2053 -5.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8036 -3.6756 -4.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7722 -2.8038 -4.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6864 -1.4548 -4.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6249 -0.9701 -5.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1747 -7.0616 -4.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0425 -7.4766 -4.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6499 -0.9207 -5.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1600 -0.0874 -5.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 0.4469 -4.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -0.8811 -3.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9398 -3.2870 -4.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9403 -2.2679 -5.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4302 -3.1012 -5.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 -2.7011 -4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -2.9986 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 -1.8013 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5112 -3.9507 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7291 -4.6318 -5.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0844 -5.9025 -6.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5382 -5.5589 -6.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9050 -3.0205 -7.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8769 -4.7240 -4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6109 -3.1674 -3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4594 -0.7780 -4.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5670 0.0814 -5.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2071 -7.9189 -4.6630 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 37 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 32 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03856822 $$$$ ZINC03856829 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 0.8857 11.1091 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 10.2312 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 10.7815 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4681 9.9841 -2.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1966 8.6275 -2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2380 8.0683 -1.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 8.8798 -0.8381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 6.6169 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2839 6.0117 -3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 4.3275 -2.4965 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 4.5971 -0.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1054 5.8893 -0.7020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 3.6892 0.3008 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 2.3092 0.0356 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5732 2.2930 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 1.7369 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8555 2.4852 1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 2.1408 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9991 3.0612 1.5117 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9493 3.0265 1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3770 4.0408 2.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0070 3.7230 2.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 4.5511 2.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 5.6679 3.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 5.9855 3.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8315 5.1823 2.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 1.4758 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 1.9836 -0.3115 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 7.8429 -3.4913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1254 7.3231 -3.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6522 6.3892 -4.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3607 6.8926 -5.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8393 6.0366 -6.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 4.6760 -6.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9154 4.1721 -5.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 5.0287 -4.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 10.5916 -3.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3332 11.1398 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8824 10.7051 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9695 12.1174 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 11.8389 -1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 8.4527 -0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2836 6.4341 -4.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2576 3.9673 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9149 1.8432 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7916 0.6816 1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3014 1.2676 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0680 4.3101 3.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 6.3086 4.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 6.8715 4.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 5.4384 2.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 6.7799 -2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8271 8.1451 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5367 7.9551 -5.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3887 6.4303 -7.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9962 4.0068 -6.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7432 3.1092 -4.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8822 4.6350 -3.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 10.5574 -2.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2345 11.6277 -3.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5345 10.0291 -4.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 0.1705 -0.5744 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 42 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 62 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03856829 $$$$ ZINC03856861 -OEChem-08230709463D 58 61 0 1 0 0 0 0 0999 V2000 -6.7034 -2.5822 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5503 -1.9870 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3451 -0.4979 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0676 0.0228 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8788 1.4006 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9822 2.2475 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 1.7203 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4414 0.3479 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6986 -0.1685 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7812 0.7589 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0883 0.0092 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6571 -0.4196 -1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8534 -1.1119 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4865 -1.3659 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9206 -0.9321 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7214 -0.2448 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5068 1.9641 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3164 3.3165 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5306 3.4022 0.0272 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2202 1.6422 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 1.1571 0.0145 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 1.7155 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1346 2.6215 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 0.8501 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0658 0.5812 2.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 1.4419 3.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 1.1979 4.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5259 0.0874 4.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -0.7761 3.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3260 -0.5293 2.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 2.0866 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 1.7585 -2.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8519 -3.6593 -1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5639 -2.1312 -1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8036 -2.3800 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6898 -2.4380 0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4502 -2.1892 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2148 -0.6362 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8391 3.3152 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1117 2.3758 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7463 1.4505 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6963 1.3169 -0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1647 -0.2173 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2954 -1.4511 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4231 -1.9035 0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4152 -1.1305 2.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2793 0.0941 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0441 4.1144 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -0.0948 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 1.3729 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 2.3071 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6331 1.8724 5.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3153 -0.1056 5.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -1.6439 4.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 -1.2042 1.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 2.7816 -1.6688 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03856861 $$$$ ZINC03856862 -OEChem-08230709463D 58 61 0 1 0 0 0 0 0999 V2000 -3.8865 8.6575 -5.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5069 9.2336 -5.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6518 8.1644 -6.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 7.4154 -5.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0036 6.4300 -6.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0837 6.1972 -7.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 6.9458 -8.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 7.9302 -7.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 8.6663 -8.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 8.3730 -10.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 9.2822 -10.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9136 8.8934 -10.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8216 9.7296 -11.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4072 10.9499 -12.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 11.3363 -11.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 10.5025 -11.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 5.6266 -5.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 4.7271 -6.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 4.0822 -4.6824 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 5.0678 -3.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 5.7708 -4.2240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 5.0854 -2.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 4.2049 -1.4458 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9279 3.2620 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.9366 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 4.8671 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 5.9621 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 9.4308 -5.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 8.3076 -6.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 7.8237 -4.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 9.5834 -5.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 10.0674 -6.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 7.5951 -4.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 5.4311 -8.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0062 6.7660 -9.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 8.5296 -10.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 7.3352 -10.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2363 7.9380 -10.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8538 9.4279 -11.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 11.6017 -12.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7623 12.2897 -12.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 10.8043 -11.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 4.4746 -7.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 5.6806 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.8845 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 3.3553 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.9201 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 4.2404 -0.9191 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 2 38 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03856862 $$$$ ZINC03856863 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 1.3898 10.7660 0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 10.5644 0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0426 9.5967 2.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2023 8.2558 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 7.3623 2.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1545 7.8255 4.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4035 9.1664 4.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 10.0547 3.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5937 11.3757 3.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 11.7787 4.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 13.2660 4.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 13.7647 4.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 15.1293 4.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5826 15.9947 4.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3087 15.4957 5.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 14.1314 5.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 5.9206 2.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 5.0558 3.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 3.5175 2.8850 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 4.1761 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 5.4554 1.4403 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 3.5176 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.0738 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8950 1.7979 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 1.7001 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 2.3385 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6244 1.7675 -0.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6641 2.6527 -0.7905 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5773 2.4682 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 3.8425 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 3.6979 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1235 4.7588 -2.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 5.9342 -2.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 6.0817 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8478 5.0475 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 1.9564 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3472 11.4660 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0419 11.1657 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 9.8101 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6684 10.1647 0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 11.5204 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4357 7.8993 0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 7.1350 5.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 9.5259 5.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 11.5306 5.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 11.2583 5.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 13.0884 4.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 15.5192 4.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 17.0606 4.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 16.1717 5.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 13.7415 5.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3353 5.2481 4.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 4.0125 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 2.0554 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 0.6167 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6987 0.7594 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 4.6511 -2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 6.7549 -2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6032 7.0166 -2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9037 5.1724 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03856863 $$$$ ZINC03856864 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 5.2609 0.0716 -4.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9213 -1.3849 -4.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 -1.8405 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 -2.5065 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 -2.9276 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2271 -2.6740 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -2.0023 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.5892 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9627 -3.6435 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 -4.0586 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0861 -4.8305 -1.9539 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5397 -4.5250 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 -3.8930 -3.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1490 -4.8663 -4.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4276 -5.5814 -4.8175 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0292 -5.2420 -3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1755 -5.3017 -6.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5364 -3.8402 -6.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8345 -2.8723 -6.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4713 -1.6702 -6.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1549 -0.8247 -7.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6280 -1.8396 -5.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7166 -3.2053 -5.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8036 -3.6756 -4.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7722 -2.8038 -4.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6864 -1.4548 -4.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6249 -0.9701 -5.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1747 -7.0616 -4.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0425 -7.4766 -4.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0314 0.6978 -3.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3218 0.1535 -4.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 0.4011 -5.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1508 -2.0111 -4.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8604 -1.4668 -3.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 -2.7011 -4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -2.9986 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 -1.8013 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5112 -3.9507 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7291 -4.6318 -5.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0844 -5.9025 -6.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5382 -5.5589 -6.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9050 -3.0205 -7.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8769 -4.7240 -4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6109 -3.1674 -3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4594 -0.7780 -4.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5670 0.0814 -5.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2071 -7.9189 -4.6630 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03856864 $$$$ ZINC03856869 -OEChem-08230709463D 61 64 0 1 0 0 0 0 0999 V2000 10.0471 -5.9044 -2.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7242 -5.1644 -2.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9875 -3.6588 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6844 -2.9299 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 -2.6763 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0365 -2.0080 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7403 -1.8494 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9483 -2.5173 -3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9416 -1.4105 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3828 -1.6581 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 -0.9316 -6.2809 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 -0.3684 -4.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -0.7664 -3.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 0.3074 -4.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2253 0.6532 -6.1955 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4197 -0.1350 -6.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 0.7997 -5.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 -0.5334 -5.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -1.3990 -6.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -2.6238 -6.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 -2.9786 -4.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 -2.1107 -3.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -0.8881 -4.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7930 1.9545 -6.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6388 2.5336 -6.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7175 -5.6909 -1.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8596 -6.9770 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5067 -5.5725 -3.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2646 -5.4963 -1.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0538 -5.3779 -3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4471 -3.3269 -3.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6579 -3.4453 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8115 -3.0016 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.8125 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3058 -2.7167 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2817 -2.1565 -5.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 0.5516 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 1.5247 -5.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 1.1431 -6.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 -1.1200 -7.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 -3.3017 -6.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3687 -3.9336 -4.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -2.3877 -2.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6097 -0.2100 -3.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3588 2.4701 -7.8618 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 44 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03856869 $$$$ ZINC03856870 -OEChem-08230709463D 61 64 0 1 0 0 0 0 0999 V2000 10.0468 -5.9051 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7239 -5.1650 -2.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9871 -3.6594 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6841 -2.9305 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 -2.6763 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 -2.0080 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8494 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -2.5183 -3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -1.4102 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -1.6578 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -0.9307 -6.2809 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.3672 -4.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -0.7656 -3.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 0.3087 -4.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.6550 -6.1955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9959 0.8960 -6.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 1.8657 -5.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 3.0671 -5.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 3.3439 -4.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 4.4432 -3.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 5.2715 -4.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 4.9977 -6.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6411 3.8954 -6.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 -0.5147 -6.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.5329 -6.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 -5.6912 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8592 -6.9777 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5062 -5.5735 -3.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2644 -5.4965 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0533 -5.3788 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4466 -3.3279 -3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6577 -3.4456 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8117 -3.0013 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.8125 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3049 -2.7183 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2816 -2.1568 -5.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.5527 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 2.0687 -6.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 1.6563 -5.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0047 2.6992 -3.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 4.6573 -2.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 6.1329 -4.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7920 5.6450 -7.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 3.6817 -7.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -0.4252 -7.8453 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 44 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03856870 $$$$ ZINC03856871 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 8.7225 0.3347 3.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4320 1.1559 3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3231 1.8778 1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 2.6866 1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 3.9977 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 4.7478 2.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7199 4.1887 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 2.8641 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 2.1152 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 2.2570 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 0.9338 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.7733 -0.0575 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 2.4713 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 2.9960 0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 3.0778 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 2.3395 -0.6452 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9991 1.2817 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 2.8800 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 2.5791 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 1.5828 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 1.6231 3.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6956 1.0041 3.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 2.6731 3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 3.3145 2.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 4.4309 2.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 4.8893 3.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 4.2566 4.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 3.1564 4.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 2.5102 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 3.1798 -2.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 4.9249 1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 6.3012 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 6.9816 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 7.4813 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 8.1008 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 8.2302 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 7.7356 2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 7.1111 2.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7083 -0.3988 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5785 0.9975 3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 -0.1795 4.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 1.8894 4.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5761 0.4931 3.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3089 1.1443 1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1791 2.5406 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9722 4.4373 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9062 5.7706 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 1.0900 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 0.1894 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 3.9912 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 3.9582 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 2.4046 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8928 0.8570 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 4.9281 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 5.7505 3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 4.6302 5.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 2.6708 5.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 6.3746 3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 6.7855 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 7.3841 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 8.4869 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 8.7175 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 7.8368 3.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 6.7247 3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 1.9184 -2.9513 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 48 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03856871 $$$$ ZINC03856872 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 10.0468 -5.9051 -2.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7239 -5.1650 -2.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9871 -3.6594 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6841 -2.9305 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 -2.6763 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 -2.0080 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8494 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -2.5183 -3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -1.4102 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -1.6578 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -0.9307 -6.2809 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.3672 -4.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -0.7656 -3.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 0.3087 -4.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.6550 -6.1955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9959 0.8960 -6.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 1.8657 -5.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 3.0671 -5.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 3.5104 -4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 4.6244 -4.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 5.1215 -3.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 4.9380 -5.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 3.9763 -6.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 4.0434 -7.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 5.0445 -8.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 5.9959 -7.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 5.9483 -6.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 -0.5147 -6.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.5329 -6.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8592 -6.9777 -2.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5062 -5.5735 -3.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7173 -5.6912 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2644 -5.4965 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0533 -5.3788 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4466 -3.3279 -3.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6577 -3.4456 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8117 -3.0013 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.8125 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3049 -2.7183 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2816 -2.1568 -5.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.5527 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 2.0687 -6.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 1.6563 -5.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 3.0542 -3.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 3.3067 -8.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 5.0957 -9.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 6.7811 -8.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 6.6928 -5.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -0.4252 -7.8453 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 48 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03856872 $$$$ ZINC03856882 -OEChem-08230709463D 56 60 0 1 0 0 0 0 0999 V2000 1.4822 16.0565 -4.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5398 15.1726 -4.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 13.8108 -4.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 13.3327 -4.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 14.2165 -4.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1882 15.5785 -4.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7517 11.8480 -4.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 11.4127 -3.3963 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3200 10.0897 -3.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 9.6008 -1.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 8.2588 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1791 7.3931 -2.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0187 7.8863 -4.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2618 9.2303 -4.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 5.9493 -2.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5049 5.0962 -3.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 3.5488 -2.8347 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 4.1891 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 5.4725 -1.3718 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 3.5176 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.0738 0.0196 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9035 1.8075 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 1.6865 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 2.3256 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 3.4854 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 3.7460 1.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6490 4.5278 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 2.7303 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 1.7960 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 0.6478 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1786 0.4369 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1953 1.3552 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9639 2.4953 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 1.9564 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6668 17.1206 -4.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 15.5461 -4.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1296 13.1202 -4.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 13.8429 -4.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6381 16.2691 -4.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 11.3263 -5.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 11.6280 -5.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 10.2721 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 7.8790 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0224 7.2175 -4.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4111 9.6137 -5.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 5.3002 -4.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 4.0034 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 0.6026 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 2.0322 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 4.1198 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 -0.0713 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3765 -0.4513 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1778 1.1745 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7615 3.2042 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 29 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856882 $$$$ ZINC03856886 -OEChem-08230709463D 59 63 0 1 0 0 0 0 0999 V2000 -0.2704 10.5700 -0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 9.6138 -1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0265 8.2777 -1.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 7.3950 -2.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3831 7.8637 -4.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 9.1995 -4.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 10.0772 -3.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 11.3932 -3.3861 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 11.8022 -4.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5210 13.2828 -4.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 13.7446 -4.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0644 15.1029 -4.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 15.9990 -4.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 15.5370 -4.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4925 14.1789 -4.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 5.9587 -2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 5.1072 -3.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 3.5696 -2.8456 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 4.2110 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 5.4855 -1.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 3.5458 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 2.1093 0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8451 1.8585 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 1.7439 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 2.4199 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 1.8847 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7968 0.7975 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5145 2.6401 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 3.9681 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 3.7835 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 4.8183 2.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 6.0073 2.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 6.1943 2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 5.1864 1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 1.9279 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2545 10.6140 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 10.2253 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0085 11.5625 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2214 7.9169 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 7.1813 -4.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9224 9.5631 -5.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 11.5842 -5.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 11.2615 -5.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6124 13.0443 -4.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 15.4639 -4.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2369 17.0601 -4.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 16.2370 -5.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5122 13.8179 -5.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1733 5.3073 -4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 4.0312 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 2.0752 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 0.6634 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 0.8831 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 4.6799 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 6.8078 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 7.1395 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 5.3419 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03856886 $$$$ ZINC03856887 -OEChem-08230709463D 59 63 0 1 0 0 0 0 0999 V2000 4.9213 -1.3849 -4.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7363 -1.8405 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9278 -2.5065 -3.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 -2.9276 -1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2271 -2.6740 -0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0381 -2.0023 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.5892 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9627 -3.6435 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7052 -4.0586 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0861 -4.8305 -1.9539 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5397 -4.5250 -3.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3987 -3.8930 -3.4223 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1490 -4.8663 -4.8244 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4276 -5.5814 -4.8175 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0292 -5.2420 -3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1755 -5.3017 -6.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5364 -3.8402 -6.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8345 -2.8723 -6.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4713 -1.6702 -6.6539 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1549 -0.8247 -7.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6280 -1.8396 -5.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7166 -3.2053 -5.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8036 -3.6756 -4.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7722 -2.8038 -4.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6864 -1.4548 -4.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6249 -0.9701 -5.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1747 -7.0616 -4.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0425 -7.4766 -4.6140 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -0.3782 -4.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 -2.0646 -4.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8644 -1.3824 -3.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 -2.7011 -4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8086 -2.9986 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 -1.8013 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5112 -3.9507 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7291 -4.6318 -5.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0844 -5.9025 -6.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5382 -5.5589 -6.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9050 -3.0205 -7.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8769 -4.7240 -4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6109 -3.1674 -3.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4594 -0.7780 -4.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5670 0.0814 -5.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2071 -7.9189 -4.6630 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03856887 $$$$ ZINC03856906 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 8.3841 2.5580 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3231 1.8778 1.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8277 1.7818 3.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0520 2.6866 1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0570 3.9977 2.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 4.7478 2.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7199 4.1887 1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7115 2.8641 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8857 2.1152 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 2.2570 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 0.9338 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 0.7733 -0.0575 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 2.4713 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 2.9960 0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 3.0778 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0756 2.3395 -0.6452 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9991 1.2817 -0.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4264 2.8800 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6021 2.5791 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3298 1.5828 1.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 1.6231 3.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6956 1.0041 3.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4536 2.6731 3.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 3.3145 2.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1733 4.4309 2.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 4.8893 3.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 4.2566 4.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0487 3.1564 4.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9613 2.5102 -2.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 3.1798 -2.6032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5781 4.9249 1.7296 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6845 6.3012 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3562 6.9816 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0241 7.4813 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1965 8.1008 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 8.2302 1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 7.7356 2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 7.1111 2.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5800 3.5592 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3034 1.9730 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0246 2.6264 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1272 0.8766 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0236 2.7829 3.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0718 1.2972 3.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7470 1.1967 3.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9722 4.4373 2.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9062 5.7706 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8843 1.0900 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 0.1894 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 3.9912 0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 3.9582 -0.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 2.4046 -0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8928 0.8570 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8313 4.9281 1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1402 5.7505 3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 4.6302 5.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 2.6708 5.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 6.3746 3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 6.7855 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 7.3841 -0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4580 8.4869 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0325 8.7175 1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 7.8368 3.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7336 6.7247 3.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 1.9184 -2.9513 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 48 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03856906 $$$$ ZINC03856907 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 10.1235 -2.8635 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9871 -3.6594 -2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9038 -5.0440 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6841 -2.9305 -1.9774 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2304 -2.6763 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0366 -2.0080 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2873 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7402 -1.8494 -2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9477 -2.5183 -3.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -1.4102 -4.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -1.6578 -5.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0621 -0.9307 -6.2809 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -0.3672 -4.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -0.7656 -3.8763 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8583 0.3087 -4.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 0.6550 -6.1955 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9959 0.8960 -6.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 1.8657 -5.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 3.0671 -5.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3919 3.5104 -4.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 4.6244 -4.4377 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 5.1215 -3.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 4.9380 -5.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 3.9763 -6.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9333 4.0434 -7.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 5.0445 -8.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2984 5.9959 -7.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2029 5.9483 -6.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 -0.5147 -6.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -1.5329 -6.0383 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9313 -2.7557 -0.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0660 -3.3908 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1829 -1.8771 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1794 -3.7672 -3.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0942 -5.6110 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8462 -5.5713 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7115 -4.9362 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8117 -3.0013 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -1.8125 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3049 -2.7183 -4.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2816 -2.1568 -5.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 0.5527 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2259 2.0687 -6.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 1.6563 -5.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0236 3.0542 -3.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4425 3.3067 -8.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 5.0957 -9.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 6.7811 -8.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7005 6.6928 -5.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 -0.4252 -7.8453 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 48 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03856907 $$$$ ZINC03856926 -OEChem-08230709463D 59 63 0 1 0 0 0 0 0999 V2000 0.1379 0.0503 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 1.5289 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1782 2.1625 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 3.5231 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1158 4.2530 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 3.6266 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 2.2588 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 1.5820 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 2.3111 0.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8949 1.0115 0.1690 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7662 -0.3602 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5996 0.2581 -0.0472 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0421 -1.7140 -0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 -2.1847 -0.0827 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -1.5601 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4584 -3.6353 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9669 -3.6987 1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7248 -3.6860 2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 -3.7575 4.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 -3.7635 4.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6056 -3.8195 3.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 -3.7795 2.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3466 -3.8334 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1856 -3.9144 2.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 -3.9483 3.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 -3.9016 4.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0341 -2.1037 -1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -1.6948 -2.3867 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4726 4.1435 -0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4872 5.5466 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9035 6.0569 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 6.5225 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7132 6.9857 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5017 6.9933 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9910 6.5330 1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 6.0645 1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -0.4947 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 -0.2659 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0449 -0.1582 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 1.5984 -0.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 5.3125 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 4.1949 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 3.3787 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3172 -2.3502 -0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8142 -4.2441 -0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4793 -4.0139 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8032 -3.6283 2.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 -3.8071 0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2384 -3.9518 1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2882 -4.0116 4.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4236 -3.9282 5.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 5.7289 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 6.0655 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7949 6.5207 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1124 7.3450 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5168 7.3586 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 6.5389 2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2930 5.7049 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3055 -2.4859 -1.6581 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03856926 $$$$ ZINC03856927 -OEChem-08230709463D 59 63 0 1 0 0 0 0 0999 V2000 -2.0396 0.6287 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 -0.4730 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3331 -1.3267 1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5352 -2.3410 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 -2.5003 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -1.6472 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3735 -0.6303 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 0.2861 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0319 -0.2121 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 1.2987 -0.5902 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6348 2.4325 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 1.6027 -0.1671 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6528 3.8159 -0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9128 4.5424 -0.3986 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7300 3.9611 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 5.8953 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 5.6765 1.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5525 5.6403 2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 5.4186 3.8226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1624 5.3505 4.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1874 5.3124 4.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 5.4693 2.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 5.4071 2.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9481 5.1938 3.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3581 5.0389 4.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9887 5.0965 5.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 4.7609 -1.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 4.3518 -2.6846 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5956 -3.1805 0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7438 -4.2021 -0.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9649 -5.0286 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8551 -6.1494 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9762 -6.9045 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2052 -6.5449 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3140 -5.4273 -0.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1939 -4.6690 -0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 1.5535 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 0.3577 2.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9704 0.7719 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 -1.2054 1.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 -3.2904 -1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 -1.7690 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3548 -1.2366 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1689 4.3035 -0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 6.4723 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 6.4406 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4365 5.7656 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 5.5270 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0229 5.1453 3.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 4.8711 5.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 4.9740 6.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8559 -3.7438 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 -4.8420 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8941 -6.4329 0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8912 -7.7775 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0804 -7.1370 0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2742 -5.1464 -1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2789 -3.7958 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2699 5.4101 -2.2696 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03856927 $$$$ ZINC03856931 -OEChem-08230709463D 56 59 0 0 0 0 0 0 0999 V2000 0.5916 10.5025 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 9.8110 1.2497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8966 8.4426 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 7.7657 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8793 8.4580 -1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6781 9.8256 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1967 6.2740 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0694 5.6114 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0548 4.2525 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.5733 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 2.1939 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4790 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2373 2.1637 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 3.5479 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 1.4721 0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6134 2.2378 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 1.3075 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 0.8922 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4358 0.0346 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9741 -0.3991 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4249 0.0208 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3372 0.8738 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -0.6778 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6137 -2.3703 -0.0158 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 -2.0126 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1373 -0.6920 0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2105 -2.8889 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 -4.3349 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3175 -5.0696 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 -6.5571 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 -6.9856 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4382 11.5715 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 10.3399 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 7.9024 2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9513 7.9297 -2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5923 10.3657 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 5.9818 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 5.9926 -0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 4.1264 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 1.6685 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 4.0795 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 2.8612 0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6488 2.8715 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 1.2345 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8646 -0.2937 -2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8234 -1.0661 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8455 -0.3180 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9082 1.2018 2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 -0.2940 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 -2.5449 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 -4.6068 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -4.6153 0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 -4.7977 0.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8920 -4.7892 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1156 -7.4060 0.0074 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856931 $$$$ ZINC03856954 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 -2.1646 13.2110 -4.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9628 11.6974 -4.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9627 11.4114 -3.4351 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 10.1038 -3.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3096 9.1237 -3.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0138 7.7766 -3.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 7.3933 -2.8112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 8.3821 -2.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3167 9.7487 -2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 10.7287 -1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 10.3539 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2334 9.0095 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 8.0330 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 5.9595 -2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5064 5.1464 -3.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7993 3.5888 -2.8467 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5553 4.1714 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 5.4465 -1.3764 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6318 3.4695 0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9534 2.0403 0.0062 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6601 1.8330 -0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5764 1.6475 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8981 2.3523 1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 1.8569 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 2.7853 1.4966 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0273 2.6569 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4939 3.9267 2.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 3.7056 2.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 4.7046 2.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 5.8940 2.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 6.1168 2.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0004 5.1447 2.4428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3065 1.2436 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 1.8115 -0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 6.8293 -4.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 7.2874 -5.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 6.0864 -6.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9275 13.4293 -5.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4835 13.5971 -3.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 13.6850 -4.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 11.3113 -5.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 11.2234 -4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0572 9.4023 -4.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 11.7746 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 11.1096 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9820 8.7378 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 6.9947 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 5.3804 -4.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4724 3.9244 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 1.9362 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 0.5692 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2954 0.8721 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 4.5381 2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1095 6.6667 3.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 7.0619 3.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 5.3280 2.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 7.8455 -4.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 7.9344 -6.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0123 6.4359 -6.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4934 5.5284 -6.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7496 5.4395 -5.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2534 -0.0968 -0.2622 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03856954 $$$$ ZINC03856955 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 -4.6519 0.2638 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 -0.5860 -0.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 -0.0920 -0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1910 -0.7396 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9891 -1.8196 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -2.4968 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -2.0952 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0843 -0.9880 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1567 -0.3059 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3365 0.7929 1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6812 1.1870 2.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 0.5155 2.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 -0.5538 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -2.8207 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5866 -4.1842 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -4.4882 -0.0135 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8649 -2.7842 -0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 -2.1528 -0.1515 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 -2.2638 -0.2672 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3026 -3.1609 -0.2640 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1073 -4.0041 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5355 -2.4003 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3372 -2.0003 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8725 -0.8219 2.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8295 -0.8232 3.4799 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5286 -0.0821 4.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2767 -2.0333 3.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6089 -2.8258 2.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1021 -4.1183 3.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2501 -4.6114 4.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9185 -3.8358 5.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4350 -2.5556 5.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5498 -3.6670 -1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 -3.3145 -2.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4020 -3.5597 -1.6792 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7040 -3.9231 -2.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3237 -5.1324 -3.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4220 1.2995 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4160 -0.1130 -1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0192 0.2102 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0193 -0.5324 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6165 -1.6217 -0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 -2.1465 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2760 1.3255 1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 2.0325 3.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 0.8476 3.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0620 -1.0650 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7700 -4.8848 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2735 -1.3054 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4139 -3.0405 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6788 -1.5076 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5768 0.0049 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3620 -4.7278 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6278 -5.6130 4.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0403 -4.2397 6.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1794 -1.9600 6.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5595 -4.1762 -1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9631 -3.0858 -3.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 -4.8794 -3.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 -5.9697 -2.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 -5.4096 -3.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5672 -4.5094 -1.9005 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 35 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 57 1 0 0 0 0 36 58 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03856955 $$$$ ZINC03856956 -OEChem-08230709463D 59 62 0 1 0 0 0 0 0999 V2000 -4.8091 -0.0353 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5656 -0.9265 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3938 -0.1089 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1958 -0.7486 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1491 -2.1241 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0705 -2.7985 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -2.0952 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2456 -0.6810 -0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -0.0041 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0174 1.4002 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 2.0907 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 1.4240 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 0.0632 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -2.8207 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -3.8248 0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4511 -4.3121 0.3794 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -3.1402 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 -2.5061 -0.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 -2.9505 -1.7959 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9352 -3.7827 -1.6478 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6429 -4.7897 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6834 -3.8419 -2.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8313 -4.5475 -4.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9302 -5.9180 -4.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1460 -6.5678 -5.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -5.8427 -5.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 -4.4669 -5.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -3.8224 -4.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4983 -6.4789 -6.8054 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8332 -3.1881 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5072 -2.1734 -0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0881 -4.1571 0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 -4.8222 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 -6.3363 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7908 0.5999 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 0.5882 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 -0.6589 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 -1.5616 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5551 -1.5499 0.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -2.6884 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9585 1.9300 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 3.1705 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2961 1.9943 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3900 -0.4408 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1652 -4.2161 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 -2.2668 -2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8978 -2.8293 -3.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6184 -4.3865 -2.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 -6.4814 -3.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 -7.6389 -5.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4894 -3.9002 -6.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8838 -2.7514 -4.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 -6.5531 -7.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7225 -4.5311 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 -4.5421 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 -6.6275 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3810 -6.6165 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9208 -6.8436 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9953 -3.7858 -0.2872 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03856956 $$$$ ZINC03856957 -OEChem-08230709463D 59 62 0 1 0 0 0 0 0999 V2000 -5.1101 11.4166 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0310 9.8888 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6654 9.4809 0.0632 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 8.1453 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 7.2526 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 5.8785 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 5.3793 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8481 6.2771 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 7.6717 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 8.5610 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2557 8.0726 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 6.7005 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5285 5.8099 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6978 3.9177 0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2699 3.1300 -0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6523 1.5213 -0.4477 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7026 2.0542 0.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 3.3551 0.9663 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 1.3008 1.8435 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8280 -0.1487 1.6602 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7758 -0.5399 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 -0.8083 2.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -0.6122 3.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6663 0.4983 4.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7186 0.6833 5.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7414 -0.2520 5.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 -1.3682 4.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6557 -1.5458 4.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -0.0749 6.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2623 -0.4491 0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 0.4548 0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2754 5.0189 -0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5800 5.5943 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6225 4.4796 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1517 11.7277 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6901 11.7885 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5447 11.8220 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4509 9.5169 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5964 9.4834 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4733 7.6217 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1844 9.6271 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0858 8.7587 0.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5115 6.3381 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3272 4.7488 0.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9172 3.4041 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 1.7335 2.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -1.8745 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -0.3540 3.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.2238 4.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 1.5530 6.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5026 -2.0976 4.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 -2.4144 3.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6310 -0.4684 7.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7785 6.1936 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6339 6.2281 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4240 3.8803 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5686 3.8458 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6176 4.9185 -0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5416 -1.7208 0.3380 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 13 2 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 30 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03856957 $$$$ ZINC03856990 -OEChem-08230709463D 56 59 0 1 0 0 0 0 0999 V2000 -2.2932 -0.3704 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3872 1.0555 0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 1.7509 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1846 1.7890 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 3.1884 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0400 3.8629 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 3.1495 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5317 3.8733 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 3.5471 -0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 4.2207 -0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9475 5.2255 0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9614 5.5571 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7552 4.8868 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3338 3.8841 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 5.3100 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4781 1.0655 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5053 -0.3007 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2678 -0.5995 -0.0394 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7869 1.1107 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6261 1.7397 -0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 1.6371 -0.0437 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2279 0.7419 -0.0588 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9959 -0.1433 -0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4251 1.4684 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1374 1.7724 -2.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4866 0.8623 -3.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2183 1.1391 -4.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6103 2.3306 -4.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2659 3.2431 -3.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5294 2.9640 -2.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5623 0.3292 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8999 0.7407 2.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2947 -0.8006 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7609 -0.6946 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -0.7037 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 4.9427 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 2.7659 -1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5050 3.9661 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8900 5.7528 0.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1357 6.3423 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 5.1465 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 5.7403 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6944 5.6432 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7117 5.6342 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 -1.0058 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1978 2.5984 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6018 2.3994 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3095 0.8350 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9656 -0.0668 -2.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4877 0.4263 -5.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4047 2.5488 -5.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 4.1743 -4.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2606 3.6771 -1.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5959 -0.4954 1.5823 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856990 $$$$ ZINC03856991 -OEChem-08230709463D 56 59 0 1 0 0 0 0 0999 V2000 -6.5883 0.4604 3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 0.0000 1.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6261 0.3841 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0166 1.1850 2.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 1.5783 2.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 1.1628 1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 0.3673 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -0.0310 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 -0.8892 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2422 -2.0439 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8535 -2.8358 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7855 -2.4919 -2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1101 -1.3504 -2.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 -0.5477 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.5467 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 2.4363 3.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 2.8505 4.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 3.8167 5.4329 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 3.5809 4.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 2.8164 3.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 4.0704 4.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 4.9115 5.3543 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7562 5.5363 5.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7302 5.8013 4.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2239 6.7609 3.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 6.4081 2.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7894 7.2864 1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2959 8.5216 1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 8.8765 3.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 7.9961 4.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 4.0367 6.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0170 2.8340 6.3763 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6108 0.0828 3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0609 0.0993 3.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 1.5503 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 1.5059 3.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 0.0507 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 -2.3159 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3825 -3.7279 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2620 -3.1169 -3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 -1.0871 -3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9731 0.3434 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 2.6486 4.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 3.8561 3.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1288 6.3623 5.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 5.1801 4.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 5.4448 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 7.0093 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 9.2096 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 9.8417 3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7077 8.2735 5.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 4.5936 7.6139 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03856991 $$$$ ZINC03856992 -OEChem-08230709463D 60 64 0 1 0 0 0 0 0999 V2000 -6.5883 0.4604 3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9195 0.0000 1.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6261 0.3841 1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0166 1.1850 2.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 1.5783 2.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9755 1.1628 1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5862 0.3673 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9115 -0.0310 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5650 -0.8892 -0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2422 -2.0439 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8535 -2.8358 -1.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7855 -2.4919 -2.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1101 -1.3504 -2.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 -0.5477 -1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.5467 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 2.4363 3.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 2.8505 4.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 3.8167 5.4329 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 3.5809 4.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7702 2.8164 3.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 4.0704 4.2454 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 4.9115 5.3543 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1148 4.5753 6.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 4.8074 5.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 3.4001 5.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7007 2.9451 7.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0202 1.6152 7.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 1.0673 7.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0107 1.1706 5.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6651 2.2678 4.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5829 2.1123 3.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8288 0.8908 3.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1645 -0.1959 3.8042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2564 -0.0634 5.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1945 6.3443 5.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5992 6.6331 4.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 1.5503 3.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6108 0.0828 3.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0609 0.0993 3.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5684 1.5059 3.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 0.0507 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 -2.3159 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3825 -3.7279 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2620 -3.1169 -3.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 -1.0871 -3.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9731 0.3434 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7507 2.6486 4.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7275 3.8561 3.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5626 5.0586 4.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 5.4998 6.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 3.5406 8.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 2.9534 2.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7611 0.7700 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3553 -1.1551 3.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5180 -0.9151 5.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 7.2995 5.9776 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03856992 $$$$ ZINC03856993 -OEChem-08230709463D 60 64 0 1 0 0 0 0 0999 V2000 -1.7868 7.4528 3.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1175 6.9918 1.8539 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 5.6465 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5391 4.7917 2.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 3.4124 2.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 2.8924 1.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 3.7465 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 5.1266 0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1976 6.0429 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 7.0731 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0470 7.9265 -1.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 7.7542 -2.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0312 6.7303 -1.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 5.8742 -0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.5467 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 2.4962 3.4934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 2.9959 4.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 1.4833 5.4352 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3953 0.3472 4.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 1.1773 3.3415 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3877 -1.0381 4.2507 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 -1.7648 5.3616 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8587 -1.2089 6.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 -3.1475 5.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -2.9946 5.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1346 -2.9820 5.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2940 -2.8217 5.7434 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 -2.7806 5.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -2.7334 7.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3841 -2.8378 7.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9640 -2.7800 8.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1712 -2.6221 9.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -2.5191 9.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7998 -2.5734 8.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4834 -1.9190 5.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9680 -1.4682 4.0889 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8093 7.0753 3.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 7.0920 3.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8018 8.5427 3.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 5.1930 3.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 3.3451 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 7.2055 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6480 8.7278 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 8.4220 -3.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 6.6004 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 5.0753 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 4.0221 4.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9720 -1.5269 3.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 -3.7210 6.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 -3.6697 4.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0730 -3.0816 3.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0354 -2.8598 8.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 -2.5769 10.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 -2.3947 10.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -2.4916 8.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 -2.5572 5.9895 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03856993 $$$$ ZINC03856996 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.5467 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 1.1821 2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 0.3995 2.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 0.0261 3.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 0.4433 4.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 1.2251 4.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 1.6032 3.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 2.4472 3.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 3.5933 2.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 4.3722 2.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 4.0241 3.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 2.8910 4.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 2.1012 4.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 0.0793 6.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 0.5406 7.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 0.0346 8.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -0.8130 3.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 -1.2291 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 -2.1685 3.1774 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 -1.9219 4.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 -1.1743 4.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -2.3907 6.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2558 -3.2154 5.8474 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8042 -2.8790 4.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1473 -3.0863 7.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6506 -1.6701 7.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8231 -1.2015 6.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9335 0.1330 7.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6929 0.6904 6.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8060 0.5666 7.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9504 -0.5425 7.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 -0.3996 8.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3477 0.8210 8.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1856 1.9193 8.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4068 1.7995 8.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8523 -4.6562 5.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6837 -4.9627 5.6823 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 1.2411 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 0.0779 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 1.5469 5.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 3.8684 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 5.2576 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 4.6392 3.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0825 2.6241 4.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0664 1.2166 4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 1.6305 7.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 0.1630 7.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 0.3865 9.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 -1.0552 8.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 0.4122 8.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -1.0410 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -2.1729 6.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5717 -3.3380 7.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9940 -3.7668 6.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5690 -1.7905 6.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -1.2498 8.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 0.9319 9.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 2.8776 9.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0516 2.6602 8.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7912 -5.5990 5.4902 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 33 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03856996 $$$$ ZINC03856997 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6816 1.5467 1.1837 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1487 1.1821 2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 0.3995 2.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 0.0261 3.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 0.4433 4.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2055 1.2251 4.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7495 1.6032 3.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 2.4472 3.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9974 3.5933 2.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 4.3722 2.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 4.0241 3.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2161 2.8910 4.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0853 2.1012 4.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 0.0793 6.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7976 0.5406 7.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5381 0.0346 8.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7580 -0.8130 3.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3508 -1.2291 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 -2.1685 3.1774 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 -1.9219 4.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 -1.1743 4.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -2.3907 6.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2558 -3.2154 5.8474 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1360 -3.8503 4.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4563 -4.0908 7.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3139 -5.0668 7.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 -4.9108 7.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3896 -6.0025 7.7921 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 -6.1184 8.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9782 -6.9146 6.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 -6.3685 6.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0331 -7.0815 5.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 -8.3081 5.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4253 -8.8514 5.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5968 -8.1647 6.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4567 -2.3240 5.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3252 -1.1230 5.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 1.2411 -2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4572 0.0779 1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 1.5469 5.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1329 3.8684 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1619 5.2576 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 4.6392 3.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0825 2.6241 4.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0664 1.2166 4.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 1.6305 7.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2248 0.1630 7.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 0.3865 9.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 -1.0552 8.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 0.4122 8.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0670 -1.0410 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7436 -2.1729 6.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3944 -4.6385 6.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4873 -3.4607 7.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9799 -4.0501 8.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9787 -6.6651 5.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2760 -8.8591 4.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1274 -9.8219 5.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 -8.5956 6.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6726 -2.8642 5.4846 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 38 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 33 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03856997 $$$$ ZINC03857042 -OEChem-08230709463D 56 60 0 1 0 0 0 0 0999 V2000 1.0581 13.9495 2.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 13.3834 1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 12.6860 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 12.5551 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 13.1261 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1866 13.8186 1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 11.7952 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 10.4176 -0.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 9.5879 -1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 10.0912 -3.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1543 9.2511 -4.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 7.9067 -4.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 7.3933 -2.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 8.2417 -1.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4472 5.9495 -2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 5.0962 -3.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8408 3.5487 -2.8347 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 4.1891 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 5.4724 -1.3717 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 3.5176 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.0738 0.0196 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9035 1.8075 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1226 1.6865 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 2.3256 1.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8463 3.4854 1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1638 3.7460 1.5299 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6490 4.5278 1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 2.7303 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 1.7960 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9290 0.6478 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1786 0.4369 -0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1953 1.3552 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9639 2.4953 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 1.9564 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 14.4937 3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 13.4856 2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8996 12.2437 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2926 13.0276 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0536 14.2606 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5591 11.8840 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 12.2076 -1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5076 11.1423 -3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 9.6475 -5.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2182 7.2529 -4.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 7.8498 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3842 5.3002 -4.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 4.0034 0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2306 0.6026 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 2.0322 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 4.1198 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 -0.0713 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3765 -0.4513 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1778 1.1745 -0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7615 3.2042 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 34 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 29 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03857042 $$$$ ZINC03857058 -OEChem-08230709463D 60 64 0 1 0 0 0 0 0999 V2000 0.0664 9.9389 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 10.4816 -0.8815 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3100 9.6171 -1.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 8.2774 -1.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 7.3949 -2.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 7.8629 -4.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6716 9.1993 -4.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 10.0788 -3.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9205 11.3949 -3.3956 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 11.8002 -4.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5293 13.2803 -4.7459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 13.7409 -4.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 15.0988 -4.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 15.9957 -4.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 15.5349 -4.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 14.1772 -4.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 5.9587 -2.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3172 5.1072 -3.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 3.5696 -2.8456 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 4.2110 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 5.4855 -1.3786 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9914 3.5458 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 2.1093 0.0012 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8451 1.8585 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0977 1.7439 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 2.4199 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 1.8847 0.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 2.7968 0.7975 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5145 2.6401 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 3.9681 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 3.7835 1.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0080 4.8183 2.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 6.0073 2.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 6.1943 2.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 5.1864 1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0706 1.9279 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 9.4973 0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0569 10.7329 1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 9.1726 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 7.9169 -0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 7.1797 -4.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 9.5604 -5.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 11.5816 -5.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 11.2574 -5.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6202 13.0399 -4.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 15.4589 -4.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2502 17.0565 -4.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 16.2356 -5.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5032 13.8172 -5.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 5.3074 -4.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9761 4.0312 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5704 2.0752 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2357 0.6634 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6820 0.8831 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 4.6799 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 6.8078 2.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4269 7.1395 2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 5.3419 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03857058 $$$$ ZINC03857059 -OEChem-08230709463D 60 64 0 1 0 0 0 0 0999 V2000 5.5271 -1.7240 -5.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 -1.4314 -3.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 -1.8419 -2.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9342 -2.5101 -3.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 -2.9292 -1.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2287 -2.6738 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -2.0023 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 -1.5897 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9671 -3.6454 -2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7073 -4.0587 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0900 -4.8319 -1.9435 S 0 0 0 0 0 0 0 0 0 0 0 0 10.5470 -4.5290 -3.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4055 -3.8968 -3.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1592 -4.8716 -4.8138 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4382 -5.5859 -4.8031 C 0 0 2 0 0 0 0 0 0 0 0 0 13.0377 -5.2450 -3.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1887 -5.3076 -6.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5488 -3.8459 -6.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8476 -2.8793 -6.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4833 -1.6766 -6.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 13.1672 -0.8318 -6.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6385 -1.8442 -5.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7273 -3.2094 -5.5839 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8131 -3.6780 -4.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7802 -2.8050 -4.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6942 -1.4565 -4.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6340 -0.9735 -5.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1859 -7.0661 -4.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0539 -7.4817 -4.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 -1.3429 -6.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5016 -1.2494 -5.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6326 -2.8028 -5.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2851 -2.7062 -4.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 -2.9979 0.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6882 -1.8015 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5112 -3.9491 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7408 -4.6386 -5.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0980 -5.9078 -6.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5534 -5.5663 -6.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9193 -3.0288 -7.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8864 -4.7260 -4.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6178 -3.1673 -3.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4660 -0.7787 -4.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5759 0.0776 -5.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2188 -7.9227 -4.6437 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 31 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03857059 $$$$ ZINC03858142 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 -5.6024 -6.2026 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6142 -7.7062 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8161 -8.3896 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8270 -9.7686 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 -10.4646 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4343 -9.7818 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 -8.4020 -0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1136 -7.6572 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 -8.5894 -0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7773 -8.0781 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5870 -6.7052 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6866 -6.1807 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -7.0324 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 -8.4164 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 -8.9332 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 -10.2771 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2886 -11.0860 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 -6.4755 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0729 -6.9618 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 -7.8152 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 -7.9901 2.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5816 -8.4084 2.5655 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1884 -9.2934 3.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9320 -10.0355 4.3594 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3838 -10.8382 5.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 -10.8910 5.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -9.7263 4.1017 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 -11.6674 6.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6589 -12.5021 7.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4598 -13.2750 7.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8366 -13.2148 7.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4184 -12.3840 6.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6273 -11.6106 6.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6907 -14.0425 8.6734 N 0 3 0 0 0 0 0 0 0 0 0 0 8.9031 -13.9910 8.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1808 -14.7748 9.5024 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.5605 -5.9095 -1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5083 -5.8008 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7297 -5.8102 -0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7464 -7.8459 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7658 -10.3024 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6445 -11.5422 -0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 -10.3258 -0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0848 -6.9722 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 -7.0922 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4398 -6.0471 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 -5.1126 -0.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -9.0781 -0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0076 -12.1387 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0169 -10.8807 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -10.8556 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4166 -5.6774 -0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -6.7203 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5230 -8.2167 2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 -11.4746 6.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -12.5468 7.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 -13.9249 8.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4939 -12.3408 6.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0826 -10.9622 5.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC03858142 $$$$ ZINC03858143 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 -5.8307 11.3705 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8853 12.8732 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1051 13.5236 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1552 14.9018 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9855 15.6300 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 14.9802 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7159 13.6012 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 12.8923 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 13.8536 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 13.3768 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 12.0097 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 11.5200 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 12.4016 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 13.7798 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 14.2616 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 15.5997 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 16.4401 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 11.8819 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 12.3932 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 13.2351 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 13.3777 -2.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 13.8534 -2.6112 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 14.7276 -3.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 15.4901 -4.4099 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 16.2774 -5.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 16.2930 -5.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 15.1154 -4.1090 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7343 17.1293 -6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 17.9517 -7.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 18.7458 -7.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 18.7189 -7.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8796 17.9049 -6.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1249 17.1103 -6.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3566 17.8863 -6.8506 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0236 18.5873 -7.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9048 17.1699 -6.0322 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.7620 11.0784 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7333 10.9442 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 11.0021 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0189 12.9547 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1081 15.4098 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0246 16.7070 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 15.5494 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 12.2086 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 12.3301 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 11.3285 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 10.4563 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 14.4644 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 16.2543 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 16.2221 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 17.4847 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 11.0912 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 12.1802 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1797 13.6875 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 16.8597 -6.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 17.9701 -7.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3982 19.3866 -8.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8528 19.3393 -8.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6110 16.4754 -5.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC03858143 $$$$ ZINC03858439 -OEChem-08230709463D 61 64 0 0 0 0 0 0 0999 V2000 5.6613 -14.8238 -6.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8547 -13.9656 -6.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 -12.7540 -5.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9799 -11.8731 -4.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6142 -10.6772 -4.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0221 -9.7822 -3.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 -10.0794 -3.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1595 -11.2787 -3.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7502 -12.1704 -4.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 -9.1720 -2.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 -7.8463 -2.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 -7.4383 -3.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6009 -6.8707 -1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9927 -5.1796 -2.0892 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0336 -4.2754 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0398 -2.8692 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -2.1636 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -2.8973 0.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 -4.2882 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -4.9249 -0.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2108 -5.0717 1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9872 -4.4168 2.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -5.1487 3.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 -6.5367 3.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -7.1918 2.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1707 -6.4659 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -7.2550 4.6001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 -6.5175 5.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -0.6820 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -0.0042 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 1.3756 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 2.0863 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 1.4193 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 0.0398 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 -2.1658 -1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 -1.6077 -2.6973 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8072 -14.2754 -7.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6309 -15.0594 -6.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 -15.7480 -7.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7088 -14.5140 -5.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8851 -13.7300 -6.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5714 -10.4461 -5.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 -8.8512 -3.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -11.5123 -3.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2566 -13.1013 -4.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6726 -9.4980 -1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9103 -7.0176 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5270 -7.0366 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0725 -2.3925 1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0165 -3.3375 2.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -4.6423 4.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8719 -8.2712 2.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4331 -6.9759 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -5.8801 6.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9018 -5.8997 5.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 -7.2101 6.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 -0.5580 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 1.9017 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 3.1661 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 1.9795 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -0.4798 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 3 0 0 0 0 M END > ZINC03858439 $$$$ ZINC03858440 -OEChem-08230709463D 61 64 0 0 0 0 0 0 0999 V2000 -3.9076 -7.4901 6.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1725 -6.5178 5.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3961 -7.2553 4.6018 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 -6.5370 3.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9007 -7.1921 2.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -6.4661 1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -5.0719 1.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -4.4170 2.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -5.1490 3.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 -4.2884 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 -2.8971 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 -2.1636 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 -2.8694 -0.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 -4.2753 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 -4.9249 -0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 -5.1794 -2.0891 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 -6.8705 -1.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3332 -7.8460 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0482 -7.4380 -3.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -9.1718 -2.2648 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7935 -10.0791 -3.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1617 -11.2787 -3.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 -12.1702 -4.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9819 -11.8726 -4.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 -10.6767 -4.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0239 -9.7817 -3.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5655 -12.7534 -5.7456 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 -13.9650 -6.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8194 -2.1660 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 -1.6079 -2.6982 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 -0.6820 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0190 -0.0042 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 1.3756 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1871 2.0863 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 1.4193 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4303 0.0398 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1818 -8.1081 7.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 -6.9276 7.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5651 -8.1272 5.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5150 -5.8807 6.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8983 -5.8998 5.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 -8.2715 2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 -6.9761 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -3.3377 2.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 -4.6426 4.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 -2.3923 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 -7.0170 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 -7.0367 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 -9.4978 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 -11.5126 -2.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 -13.1011 -4.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5732 -10.4456 -5.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 -8.8505 -3.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4311 -14.5762 -6.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -14.5136 -5.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 -13.7295 -6.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9081 -0.5580 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9428 1.9017 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 3.1661 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3222 1.9795 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3769 -0.4798 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 3 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03858440 $$$$ ZINC03858441 -OEChem-08230709463D 61 64 0 0 0 0 0 0 0999 V2000 0.4848 11.9936 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7722 10.4908 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4614 9.7698 -0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 8.4139 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 7.6528 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4691 6.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 5.6482 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9411 6.4155 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 7.7914 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 4.1691 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 3.5557 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 2.1649 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4296 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 2.1282 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 3.4509 -0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7557 1.2340 0.0035 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 2.6103 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3376 2.0696 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5268 0.8715 0.0361 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3853 2.9173 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6910 2.4190 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9227 1.1950 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2107 0.7034 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2719 1.4334 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0494 2.6564 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7605 3.1541 0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5402 4.3573 1.0466 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6843 5.0552 1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -0.0022 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 -1.1381 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 1.4752 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 0.4667 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9966 -0.1751 0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9504 0.1877 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6843 1.1908 -1.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 1.8362 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1027 12.2553 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 12.2525 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4258 12.5435 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 10.2291 0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3304 10.2319 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5087 8.1399 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 5.6853 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 5.9321 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7596 8.3861 -0.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 4.1519 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7657 3.2194 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7869 3.2212 -0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2356 3.8723 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0961 0.6246 -1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3895 -0.2512 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2773 1.0472 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8805 3.2242 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1846 4.4447 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3691 5.9975 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3720 5.2557 0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0331 0.1857 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2097 -0.9595 1.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9064 -0.3145 -0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 1.4695 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 2.6192 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 3 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC03858441 $$$$ ZINC03858639 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 -10.3829 3.2836 3.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1385 4.1447 3.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9548 3.3928 3.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7664 4.0125 3.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7205 5.1501 3.6408 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 3.3102 2.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 3.9518 2.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1278 3.2932 2.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1821 1.9898 2.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4093 1.3501 2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5726 2.0010 2.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0065 1.3262 1.8316 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 2.0102 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 3.2190 1.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 1.2979 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 1.9881 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3656 1.2937 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 1.9798 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 3.4432 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1741 4.0636 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1203 5.4364 -1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2496 6.1998 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4393 5.5933 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 4.2220 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3049 -0.0894 0.9863 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2379 -0.6474 2.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0201 0.0477 3.1849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4290 -2.1037 2.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6736 -2.9058 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8564 -4.2637 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 -4.8342 2.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5400 -4.0474 3.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -2.6854 3.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -1.6110 5.1580 Br 0 0 0 0 0 0 0 0 0 0 0 0 -10.3162 2.3820 3.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2715 3.8480 3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4475 3.0073 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0740 4.4209 4.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2052 5.0463 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2449 4.9629 3.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 3.7882 2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4481 0.3403 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5241 1.5025 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9263 0.3717 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 3.0672 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 0.2143 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 1.4530 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 3.4691 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 5.9172 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 7.2744 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 6.1959 -0.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4374 3.7503 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4101 -0.6512 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7233 -2.4632 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0497 -4.8843 0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -5.8989 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4872 -4.4990 4.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 M END > ZINC03858639 $$$$ ZINC03858641 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 0.8589 12.0314 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 11.4815 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1506 10.0301 -0.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 9.3853 0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 10.0185 1.9624 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 7.9113 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 7.2406 2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 5.8647 2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4403 5.1409 1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1958 5.8054 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 7.1811 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 3.7488 1.0739 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8614 3.0547 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 3.6391 -0.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7211 1.5951 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 0.8072 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 1.3873 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 0.5978 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1236 1.2024 1.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 2.5937 1.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4330 3.1528 2.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4588 2.3414 2.9091 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3241 0.9641 2.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1651 0.3893 2.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 1.0136 -0.6215 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 1.7920 -1.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 3.0026 -1.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 1.1742 -1.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 -0.2158 -1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 -0.7860 -2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9730 0.0158 -2.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8553 1.3932 -2.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7019 1.9779 -2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 3.8615 -1.9845 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 13.1210 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6281 11.6886 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 11.6764 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3798 11.8244 0.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1235 11.8366 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8413 7.8016 3.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8683 5.3460 3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0186 5.2408 -1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9805 7.6961 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 3.2787 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 -0.2621 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9875 2.4616 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7757 -0.4766 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4725 3.2280 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5459 4.2267 2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3692 2.7855 3.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1291 0.3379 3.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0613 -0.6855 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 0.0497 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 -0.8431 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 -1.8610 -2.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8770 -0.4365 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6667 2.0129 -2.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 M END > ZINC03858641 $$$$ ZINC03859019 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 8.8582 -7.3124 -1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7490 -7.7688 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -7.7173 1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5393 -6.8436 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4626 -7.3370 0.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3051 -6.6257 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2198 -7.0503 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 -6.3308 0.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -5.1753 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 -4.7545 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2101 -5.4760 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -4.3999 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5557 -2.9409 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -2.6653 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 -3.8369 0.2010 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -4.8882 0.2498 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 -3.9798 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -2.8580 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 -3.0027 0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5983 -4.2621 0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 -5.3807 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4140 -5.2432 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6489 -1.9685 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4943 -0.8493 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3999 -0.4765 -1.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5584 -1.2056 -1.8740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 0.6892 -2.3082 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5731 1.4943 -2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 3.0253 -2.8003 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5626 0.5753 -0.9372 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5429 1.1131 -3.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6087 1.9000 -2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6919 2.3360 -3.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 2.0469 -4.5926 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1498 -6.2913 -1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7200 -7.9715 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4950 -7.3491 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4574 -8.7899 -0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1206 -8.3764 1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5504 -6.6962 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4686 -8.0424 1.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2308 -6.8116 -1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8072 -5.8401 -0.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 -7.9450 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1999 -6.6615 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 -3.8626 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0560 -5.1486 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2502 -1.6854 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 -1.8738 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6735 -2.1310 0.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6719 -4.3723 0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2283 -6.3630 0.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7812 -6.1173 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5767 -2.1421 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 1.7455 -4.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 0.2353 -3.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0402 1.2675 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1531 2.7777 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7379 3.0454 -2.9695 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03859019 $$$$ ZINC03859020 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 -6.0918 1.6724 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7999 0.8641 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 0.0767 -1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 1.8149 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 1.0553 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2248 1.7529 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 1.7806 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 3.1752 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0667 3.8520 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 3.1411 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4242 3.9359 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 5.2142 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9874 5.5471 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5133 4.5692 0.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 3.5909 0.5923 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8303 4.5369 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7084 5.5664 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0049 5.5342 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4322 4.4730 1.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5618 3.4437 2.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 3.4725 1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 5.9862 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0938 7.1601 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 8.0926 -2.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1548 7.8770 -3.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9474 9.1768 -3.3046 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 9.4083 -2.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2214 10.7356 -3.4413 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6741 7.9941 -1.9911 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 10.1447 -4.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 9.7718 -5.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6527 10.7675 -6.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 11.6816 -5.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1774 2.3646 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9458 0.9951 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0726 2.2334 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7143 0.1720 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 0.7689 -2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9064 -0.4991 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6808 -0.6006 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6315 2.4384 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6399 2.4481 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1150 1.2534 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0855 4.9319 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 3.6646 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5025 6.4313 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 6.3932 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6871 6.3365 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4480 4.4477 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8985 2.6162 2.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5834 2.6681 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7063 5.6216 -1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1700 10.1332 -3.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6335 11.1421 -3.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4508 9.7834 -5.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 8.7744 -5.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 10.6389 -7.8027 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 30 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03859020 $$$$ ZINC03859671 -OEChem-08230709463D 61 64 0 0 0 0 0 0 0999 V2000 -5.6620 -1.0045 2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 -2.0888 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9641 -2.9339 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4603 -3.9314 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0963 -4.0857 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2259 -3.2402 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7397 -2.2364 1.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -3.4037 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 -2.3395 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 -2.9496 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2725 -4.2667 0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 -4.5294 0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -5.2271 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6114 -4.8477 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 -5.7964 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3047 -7.1244 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 -7.5061 0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9838 -6.5615 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.9118 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0659 -0.0020 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 1.4646 -0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1499 2.0522 -0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 2.1100 -0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1852 1.4548 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7548 2.1045 0.2218 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6738 -0.2547 0.0755 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0555 3.5692 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8171 4.2055 0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8384 5.7295 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6001 6.3658 2.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 7.8897 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3866 8.5165 3.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2194 7.8162 4.4147 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 -5.1690 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8033 -0.0949 1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6197 -1.3259 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9657 -0.8083 2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0321 -2.8146 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1356 -4.5882 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 -1.5757 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -2.4576 -0.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 -3.8113 -0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6416 -5.5014 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0905 -7.8650 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 -8.5441 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 -6.8603 0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 -0.5838 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 3.8865 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 3.8842 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1523 3.8882 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 3.8905 1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 6.0468 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0540 6.0445 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 6.0485 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 6.0508 2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5908 8.2070 1.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1631 8.2047 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 -6.0819 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2496 -5.3576 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 -4.8510 -1.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3633 9.8528 3.5692 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 40 1 0 0 0 0 8 12 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 26 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03859671 $$$$ ZINC03860095 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 6.6835 5.6401 0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 5.0266 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0827 3.7692 0.8589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7419 3.1557 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 1.9812 1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 1.3111 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4588 1.7772 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 1.0992 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0175 -0.0559 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8711 -0.5209 1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 0.1621 1.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 -1.7682 2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2789 -0.7875 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -0.2027 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4847 -1.2533 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -2.3836 -0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4069 -2.0820 0.0451 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2671 -3.6660 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6296 -3.8450 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1313 -5.1103 -0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2798 -6.1996 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 -6.0253 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4147 -4.7620 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 1.2139 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 1.5739 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 2.9157 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1733 3.9216 0.5924 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1665 2.9731 0.8118 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9218 1.8563 0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6133 1.7235 1.0783 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.7303 0.5504 0.5980 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8095 4.2787 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2251 4.8109 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0066 4.1658 -1.3656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4814 4.9181 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8687 6.5360 -0.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6555 5.9033 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3707 4.7634 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5448 5.7486 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0547 4.0324 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8806 3.0472 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7699 2.8925 -0.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9440 3.8776 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6929 2.6716 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3998 1.4595 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -0.1976 2.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 -2.6377 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -1.7014 3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5319 -1.8676 2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 -1.1801 -0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 -2.9952 -0.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1903 -5.2496 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6752 -7.1886 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 -6.8780 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3552 -4.6266 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 1.9711 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6887 4.1716 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1081 4.9721 1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8380 6.0016 -0.4588 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03860095 $$$$ ZINC03860133 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 -6.3027 -4.9636 -1.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4226 -3.9892 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 -4.1437 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2388 -3.2412 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 -2.1882 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 -2.0364 0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9921 -2.9366 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3424 -2.7872 0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8614 -1.6827 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3886 -1.6786 0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9443 -2.9267 1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9377 -0.4283 1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7662 -3.4041 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7690 -2.3269 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 -2.9428 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2661 -4.2739 -0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1058 -4.5405 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2763 -5.2439 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 -4.8588 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6044 -5.8177 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2720 -7.1601 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9444 -7.5467 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 -6.5927 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 -0.8843 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 1.4696 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 2.0944 0.0185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1552 2.0798 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 1.3841 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9138 1.9846 -0.0242 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7623 -0.3153 -0.0165 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2010 3.5441 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 4.0466 1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2775 5.5528 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2866 6.1619 0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5671 -5.7887 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2098 -4.4567 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7678 -5.3504 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6101 -4.9629 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -1.4903 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6310 -1.2191 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5605 -1.7736 1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4701 -0.7521 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6895 -1.6772 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6434 -2.9281 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0324 -2.9238 1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5531 -3.8175 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5418 0.4610 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0257 -0.4253 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6368 -0.4297 2.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 -2.4451 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8706 -3.8106 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -5.5189 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 -7.9080 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6880 -8.5959 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0908 -6.8953 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0503 -0.5216 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0970 3.8820 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 3.9376 -0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 3.7086 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 3.6531 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 6.2178 2.6267 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 31 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03860133 $$$$ ZINC03864104 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 -2.5194 -11.0247 1.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2687 -10.7078 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6111 -11.4419 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 -9.2001 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2587 -8.5219 0.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2970 -7.1666 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 -6.5039 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 -5.1256 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -4.3999 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 -5.0572 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 -6.4471 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -4.2801 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0284 -2.8786 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 -2.1402 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4518 -2.8836 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6827 -2.2279 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 -2.9595 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -4.3522 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6080 -5.0215 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -4.3005 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2341 -4.9291 -0.0374 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -0.6620 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2223 -0.0402 -0.0066 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0040 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0163 1.3436 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 2.2196 0.0039 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 2.0017 -0.0098 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 1.2521 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 3.3931 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 4.0978 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2307 5.4776 -1.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 6.1706 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 5.4891 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2299 4.0916 1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2290 3.3562 2.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2122 2.1412 2.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3464 -12.0989 2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5631 -10.5018 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 -10.6993 2.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6731 -11.0333 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1449 -11.2162 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4381 -12.5161 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2066 -11.1165 1.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0300 -8.8596 1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 -8.9838 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4344 -7.0671 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5125 -4.6151 0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 -3.3230 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1699 -6.9615 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -2.3791 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 -1.1488 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7771 -2.4531 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7079 -4.9097 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 -6.1014 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 -0.5003 -0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 1.0604 1.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2148 1.8337 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 0.3044 -0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 3.5654 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 6.0209 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 7.2505 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 6.0340 2.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2469 4.0311 3.6582 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 49 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC03864104 $$$$ ZINC03866666 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 7.4416 4.1840 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0328 3.5961 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 2.1692 0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9369 1.4866 0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 2.1745 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5362 1.4676 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5475 0.0654 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 -0.6116 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 0.0917 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1158 -0.5816 0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5826 -0.8976 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8908 -1.6394 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4354 -1.9099 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6474 -2.5885 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3158 -3.0120 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7816 -2.7568 2.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5519 -2.0605 2.7806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0175 -1.8057 4.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6856 -2.2296 5.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8945 -2.9146 5.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4422 -3.1792 3.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7574 -2.3476 0.2290 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 2.1912 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 1.6196 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 0.3901 -1.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5026 -0.5854 -1.9107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 2.2757 -0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 3.3203 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1648 1.7196 -1.2433 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3880 2.3952 -1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 2.3047 -2.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 2.9664 -2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8190 3.7301 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0333 3.8319 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 3.1595 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4928 4.6491 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8074 4.7366 1.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3827 5.2724 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9064 3.8536 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0394 3.8450 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5680 3.9265 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 3.9351 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 3.2545 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -0.4832 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7279 0.0230 2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 -1.5227 2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9230 -1.5890 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0602 -2.7860 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2519 -3.5412 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0813 -1.2767 4.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2726 -2.0325 6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4044 -3.2400 5.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3795 -3.7113 3.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 3.1728 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0690 0.8508 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8408 1.7123 -3.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9962 2.8892 -3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7645 4.2492 -1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2004 3.2341 0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6718 5.2973 0.7793 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 3 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03866666 $$$$ ZINC03866667 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -4.3017 1.1623 2.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4109 1.8704 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4136 1.4057 0.5233 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3457 1.9390 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2297 2.8885 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1926 3.4329 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2482 3.0124 -2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3582 2.0678 -2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4039 1.5298 -1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5294 0.5989 -2.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2986 1.0786 -2.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 -0.0891 -3.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -1.3602 -2.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1689 -2.4525 -3.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9408 -2.2796 -3.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4275 -0.9819 -4.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 0.1290 -3.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 1.4271 -3.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4584 1.6000 -4.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 0.5077 -4.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1640 -0.7635 -4.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4277 1.5478 -4.1548 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.1367 4.4374 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3727 5.5803 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4741 6.4316 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3478 7.1069 -0.3383 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4934 5.9259 -2.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4910 5.2701 -2.2813 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7982 6.9690 -2.8656 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9015 7.3752 -3.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3793 7.9063 -5.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4975 8.3137 -6.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1366 8.1864 -5.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6463 7.6493 -4.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5366 7.2430 -3.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 7.5114 -4.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7658 7.0435 -3.4071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 1.5168 3.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4774 0.0867 2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 1.3791 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2352 2.9461 1.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3746 1.6537 2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1826 3.2085 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9879 3.4292 -2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7566 1.6374 -1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 1.7303 -3.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 -1.5249 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -3.4511 -3.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 -3.1354 -4.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 2.2830 -3.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 2.5986 -4.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 0.6727 -5.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4350 -1.6002 -5.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6480 4.2824 0.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6394 7.4381 -2.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4433 8.0043 -5.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8747 8.7293 -6.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4509 8.5018 -6.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1635 6.8272 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3326 7.9044 -5.4065 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 23 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 3 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03866667 $$$$ ZINC03866684 -OEChem-08230709463D 61 65 0 0 0 0 0 0 0999 V2000 -1.3782 6.0046 1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 4.7878 2.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8668 4.3765 2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9097 5.1296 1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2164 4.7129 1.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4895 3.5453 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4499 2.7873 3.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 3.2021 2.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7260 1.6056 3.7476 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0236 1.2521 4.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6649 1.7461 5.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0211 1.3767 5.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0970 1.0836 5.6339 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9496 2.6464 6.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7101 3.0915 5.9809 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1831 3.9246 6.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8804 4.4757 6.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4989 5.3091 7.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3680 5.6408 8.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6495 5.1200 8.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 4.2850 7.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5347 3.4110 7.5642 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8812 0.1727 2.9121 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5386 -0.2506 1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0205 -1.2868 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1831 -1.6323 0.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 -1.8786 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 -1.5514 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8276 -2.0896 -0.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2732 -2.9788 -1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3740 -3.5416 -2.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -4.4077 -3.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1983 -4.7324 -3.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0911 -4.2010 -3.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6499 -3.3125 -2.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5509 -2.7521 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -4.9529 -4.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -5.8438 -5.7258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7850 5.9033 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 6.2172 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 6.8215 1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6993 6.0424 1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0259 5.3007 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5118 3.2216 2.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3258 2.6126 3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 1.0359 4.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 4.2373 6.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4988 5.7167 7.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0474 6.2994 9.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3378 5.3695 9.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 0.5691 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 -0.6496 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3630 -0.8673 0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -1.8331 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 -3.2975 -2.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5426 -5.4138 -4.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1372 -4.4603 -3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6014 -2.9976 -1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2537 -5.3162 -6.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 -6.2069 -6.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9864 -6.6877 -5.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 3 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 37 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 38 61 1 0 0 0 0 M END > ZINC03866684 $$$$ ZINC03866733 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 0.7740 4.5202 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 3.3608 2.0151 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0140 3.2652 2.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8699 4.2678 1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2273 4.1721 2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 3.0786 2.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8857 2.0725 3.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 2.1642 2.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4016 0.9661 3.8482 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7289 0.9272 4.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 1.4952 5.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5476 1.4546 5.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6481 1.4224 6.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1916 2.1360 6.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8870 2.2669 6.1371 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 2.8898 7.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 3.1014 7.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0831 3.7534 8.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 4.2262 9.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 4.0372 9.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 3.3855 8.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4797 2.9298 7.8581 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 0.1589 3.1062 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 -0.5133 1.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5444 -1.3389 0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7544 -1.3844 0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8981 -2.0268 -0.0925 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6269 -2.7133 -1.0725 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7131 -2.1978 -2.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5604 -1.8198 -3.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6489 -1.3146 -4.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 -1.1759 -4.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0339 -1.5462 -4.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9522 -2.0566 -2.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2674 -3.9134 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8917 -4.6547 -1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5202 -5.8428 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5367 -6.2899 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9207 -5.5518 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2863 -4.3653 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2994 4.5600 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 4.4713 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 5.4136 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 5.1235 1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8909 4.9536 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 3.0061 2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 1.3812 3.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 0.2259 4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 2.7455 6.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 3.9023 7.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 4.7377 9.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 4.3997 10.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2679 0.3058 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0158 -1.1399 2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -2.0465 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 -1.9243 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7529 -1.0237 -4.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9506 -0.7770 -5.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9968 -1.4366 -4.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8507 -2.3453 -2.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8824 -4.3042 -2.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0028 -6.4213 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0322 -7.2174 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9356 -5.9039 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8058 -3.7892 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 12 13 3 0 0 0 0 14 22 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 40 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > ZINC03866733 $$$$ ZINC03866772 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 4.9077 0.3565 0.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7006 1.6635 1.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 2.1419 1.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4046 1.3706 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 1.8655 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8329 3.1401 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8575 3.9012 1.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 3.4095 1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 4.1665 2.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 4.7946 1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8288 4.5943 0.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9969 5.7171 1.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 6.4553 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7808 7.2521 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7024 7.2808 3.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3988 6.1912 3.4402 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 1.0476 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 1.6020 -0.2315 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1700 2.9508 -0.6085 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3560 3.5656 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 2.9498 -0.6199 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 4.9884 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2119 5.6999 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 7.0263 -1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4779 7.6546 -1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6577 6.9567 -1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 5.6283 -1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 9.1056 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 9.9262 -1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5816 11.2706 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5998 11.7847 -2.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 13.1594 -2.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6644 14.0313 -1.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 13.5410 -0.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 12.1432 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 11.6715 1.0037 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6245 12.4780 2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6658 13.8625 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 14.4110 0.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 0.0974 0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3176 -0.3666 1.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5994 0.3418 -0.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 0.3877 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 3.5272 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6505 4.8843 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9443 6.4052 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5166 7.8498 1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3038 7.8483 3.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 -0.0122 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 3.4420 -0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2596 5.2119 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3414 7.5767 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6061 7.4529 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5469 5.0846 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 9.3432 -2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4185 9.2915 -2.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 11.1144 -3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6545 13.5400 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 15.0955 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6142 12.0583 3.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 14.5014 2.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7023 15.4818 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 17 18 2 3 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 38 39 2 0 0 0 0 38 61 1 0 0 0 0 39 62 1 0 0 0 0 M END > ZINC03866772 $$$$ ZINC03866961 -OEChem-08230709463D 69 72 0 0 0 0 0 0 0999 V2000 4.3953 12.6903 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 12.0910 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 12.4525 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 12.6521 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 10.5919 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 10.0278 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 8.6558 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 7.8376 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 8.4121 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 9.7853 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 6.3642 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 5.6494 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9613 6.3471 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 5.8510 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 5.0165 2.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 5.7242 0.1577 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 4.3306 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 3.7124 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 4.3640 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 2.2417 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 1.5984 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 0.2257 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -0.5131 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 0.1184 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 1.4905 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -2.0122 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 -2.6100 -0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -3.9664 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 -4.7031 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -6.0612 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 -6.7389 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -8.1416 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -8.7653 -1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -8.0337 -3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 -6.6743 -2.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -5.9947 -1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 -4.5927 -1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4006 12.2906 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4457 13.7746 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 12.4328 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 12.0255 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 13.5368 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 12.0528 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 12.3945 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 13.7363 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 12.2251 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 10.6626 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 8.2166 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 7.7835 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 10.2314 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 4.5704 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 6.1354 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 7.4222 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 6.2442 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 3.8105 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 2.1736 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -0.2732 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -0.4641 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 1.9823 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 -2.3661 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -2.2865 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 -4.1859 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -6.6171 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -8.7218 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 -9.8435 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -8.5534 -3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 -6.1204 -3.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -4.0132 -2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9114 6.3362 1.8009 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 2 0 0 0 0 14 69 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 37 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03866961 $$$$ ZINC03866999 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 -3.8464 0.2095 2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7581 1.0573 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8597 0.8638 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 1.8568 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1179 2.6129 -0.5355 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 2.0997 0.7107 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7114 3.7787 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 3.3352 -2.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 2.9933 -3.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7090 2.5818 -4.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9841 2.5223 -3.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2001 2.8692 -2.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1410 3.2757 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 2.0831 -2.5435 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 -0.1931 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 0.1290 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1298 1.4709 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 2.3150 0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1649 1.8158 -0.2070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 3.1882 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 3.3829 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6754 2.4392 -0.5296 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5277 4.6056 -0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9139 4.7695 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6368 3.9452 -1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0110 4.1056 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6550 5.1004 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 5.9235 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5586 5.7589 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8412 6.5603 1.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 7.5515 2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0848 5.0016 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2254 5.6943 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4512 5.3485 -0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5458 4.3151 -1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4211 3.6222 -2.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1771 3.9562 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9391 3.4560 -1.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1814 0.6134 2.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 0.2147 2.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 -0.8127 1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 4.4798 -0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9604 4.2658 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6553 3.0440 -3.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5403 2.3111 -5.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8116 2.2051 -4.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1963 2.8231 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3098 3.5471 -0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1510 -1.2280 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -0.6381 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 3.8116 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 3.4708 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 5.3721 0.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1307 3.1792 -1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4275 6.6885 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3111 7.0657 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0643 8.2250 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8767 8.1197 2.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1513 6.4996 0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3390 5.8842 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5093 4.0501 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5072 2.8192 -2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 6 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 38 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 M END > ZINC03866999 $$$$ ZINC03867095 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 -9.5866 11.5033 3.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8364 10.9214 2.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7685 10.8786 1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3655 9.5040 2.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6431 11.7866 2.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6578 11.9751 3.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5630 12.7677 2.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4525 13.3748 1.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4455 13.1886 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5352 12.3901 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 14.1548 1.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 13.5403 1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 12.1527 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9605 11.5287 0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 12.2887 0.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 13.6866 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 14.2997 0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1105 15.7750 0.9592 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.1031 16.4411 0.8011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 16.3230 1.1998 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4780 11.6254 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8572 10.5165 0.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 9.7324 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8666 9.1104 0.1693 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1110 10.1382 2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7446 10.8805 2.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 8.9693 2.7575 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2715 8.6490 3.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 9.4212 4.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9713 9.1033 5.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 8.0164 6.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4957 7.2391 5.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1516 7.5543 4.7085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1932 6.7939 4.2780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 7.1882 4.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5378 6.3896 4.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 6.7926 4.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0106 7.9904 5.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9286 8.7857 5.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 8.3901 5.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9221 12.5132 3.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4497 10.8776 3.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9225 11.5338 4.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2340 10.4641 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6316 10.2529 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1040 11.8885 1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7014 9.5344 3.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2286 8.8782 3.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8310 9.0894 1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7444 11.5026 4.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 12.9143 3.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3643 13.6638 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3058 12.2406 0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0410 11.5684 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9213 10.4521 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0383 14.2772 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 12.0053 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 8.3500 2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 10.2702 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 9.7051 5.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 7.7716 7.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1731 6.3883 6.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3854 5.4535 3.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6615 6.1713 4.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0099 8.3033 5.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 9.7188 6.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8053 9.0136 5.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 51 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 2 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 3 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03867095 $$$$ ZINC03868768 -OEChem-08230709463D 65 69 0 1 0 0 0 0 0999 V2000 -1.8587 0.8738 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9366 2.0344 -0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4578 1.5785 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 2.5292 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7257 2.2790 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 3.2491 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 4.4691 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 4.7369 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1995 3.7705 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 4.0185 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 5.0110 -1.8708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 3.1364 -0.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 3.2773 -1.5788 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 3.1886 -2.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 2.6438 -3.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 2.0586 -2.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8143 1.5492 -3.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8068 1.6157 -5.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 2.1978 -5.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3347 2.7063 -5.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2723 2.2615 -7.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 2.8718 -7.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8514 1.1111 -5.7987 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9209 0.5280 -5.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9804 0.0266 -5.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 -1.2692 -6.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8920 -1.7274 -7.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 -0.8934 -7.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 0.4006 -7.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0129 0.8607 -6.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2734 2.5002 1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 3.4966 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5223 3.9239 2.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8920 3.3542 3.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9527 2.3578 3.7551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 1.9274 2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2775 1.7482 4.9228 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.5497 2.1248 6.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 0.8702 4.7578 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7240 0.0565 0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 1.2100 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6139 0.5282 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 0.6316 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9358 1.3305 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6848 3.0552 0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 5.2160 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0023 5.6889 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 3.5139 -3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 2.0055 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 1.0970 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 3.1541 -5.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 2.8574 -8.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3079 2.3205 -7.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 3.9030 -7.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 1.2780 -4.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5393 -0.3040 -4.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 -1.9222 -6.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 -2.7383 -7.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6836 -1.2526 -8.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 1.0522 -7.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0603 1.8716 -6.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7060 3.9414 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2563 4.7025 2.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1334 3.6880 4.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 1.1460 2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 12 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 23 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M CHG 2 37 1 39 -1 M END > ZINC03868768 $$$$ ZINC03868793 -OEChem-08230709463D 54 58 0 0 0 0 0 0 0999 V2000 3.6825 9.1407 6.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9188 9.3098 6.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0150 9.4215 4.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8748 9.3645 3.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 9.2011 4.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 9.0837 5.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 9.4866 2.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 8.3312 1.8154 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 7.2158 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 7.1232 1.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 6.0936 0.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7849 4.8465 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9293 3.9097 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 2.6181 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 2.0505 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 3.0027 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 4.1171 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2320 2.8346 -1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6253 1.6200 -1.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 1.4605 -2.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8206 2.4988 -2.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4408 3.7190 -1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 3.8861 -1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 4.8292 -1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5399 4.6835 -2.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4364 2.2877 -2.9035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 6.7994 0.7290 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0189 8.4144 1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1959 9.4342 1.5284 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6914 10.7049 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6133 11.3890 2.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 12.6683 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6936 13.2778 1.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7696 12.6082 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2725 11.3267 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6074 9.0528 7.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8096 9.3544 6.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9809 9.5536 4.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 9.1609 3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 8.9513 6.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 9.5202 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4837 10.4010 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8049 4.5765 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2246 2.1397 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0327 1.0479 -1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 0.8049 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 0.5204 -2.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 4.8261 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 10.9159 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 13.1969 3.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 14.2811 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 13.0900 -0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3322 10.8054 -0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0430 6.0037 -1.1021 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 28 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 3 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 34 2 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC03868793 $$$$ ZINC03889855 -OEChem-08230709463D 68 71 0 0 0 0 0 0 0999 V2000 4.0060 -1.4416 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8608 0.0488 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9640 0.8512 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 2.2348 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 2.7679 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 1.9741 -0.3432 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 0.6212 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 -0.1732 -0.4908 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 0.3084 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1084 1.7030 -0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 2.5391 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 3.7445 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1793 2.2461 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 2.8541 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 3.5596 1.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 4.1193 1.3657 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6366 2.7739 2.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4009 2.1421 2.2595 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 3.3999 3.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 3.3198 4.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 4.1110 5.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2588 4.0287 6.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 3.0109 7.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 2.9326 9.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9499 3.8778 9.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 4.8989 8.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 4.9742 7.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7710 -0.5243 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -1.8620 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -2.5658 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -3.9245 -1.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0538 -4.5853 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 -3.8873 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1206 -2.5275 0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2087 -6.0686 -0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -6.7790 0.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -6.5931 -1.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6655 -6.3399 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 -1.6934 -1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 -1.7615 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2005 -1.9479 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9473 0.4228 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 2.8765 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4714 3.8355 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8923 2.1901 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7878 3.9034 3.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 2.2772 4.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9063 3.7392 4.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 5.1536 5.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6341 3.6917 6.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6723 2.2748 7.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 2.1351 9.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 3.8188 10.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 5.6376 8.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3685 5.7719 6.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0394 -2.0509 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6003 -4.4719 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4410 -4.4059 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -1.9827 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 -6.5857 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 -7.8519 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 -6.4054 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6049 -6.0870 -2.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 -7.6660 -1.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -6.3998 -2.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 -5.9663 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -7.4128 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 -5.8338 -0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 3 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 38 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > ZINC03889855 $$$$ ZINC03889930 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2336 1.7450 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 3.1077 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0954 3.8448 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 3.1677 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 1.7626 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 3.9102 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 5.2690 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 5.9821 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 5.3076 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 6.0492 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 7.3552 0.0524 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 8.0473 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 7.6722 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7703 8.3680 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9288 9.4497 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8908 9.8298 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 9.1349 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1330 10.1563 0.1137 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7108 10.1832 1.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9954 11.0160 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8992 10.4699 0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3689 10.4292 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0882 9.5904 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 7.3384 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 7.9659 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2539 9.4629 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1691 10.1530 -1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 11.5228 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9378 12.2142 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 11.5121 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1868 10.1417 1.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 13.6817 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 14.2803 1.1043 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 1.1773 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 3.6151 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1030 1.2301 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 3.3940 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 5.8113 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 5.5158 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 6.8349 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5786 8.0757 -1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0176 10.6704 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 9.4302 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9404 9.1662 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9967 10.6292 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7579 12.0460 1.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4580 10.9923 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1424 11.4421 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1012 9.9808 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6496 9.6038 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3232 8.5637 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9871 7.6598 0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9697 7.6677 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2263 9.6175 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 12.0598 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 12.0407 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2574 9.5974 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6806 14.3560 -1.1138 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03889930 $$$$ ZINC03889944 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 3.0357 1.7715 -1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 3.2718 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0789 3.8698 -2.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 5.2425 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 6.0293 -1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 5.4191 -0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5897 4.0450 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 7.3914 -1.3531 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3707 7.9523 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3676 7.4641 -0.2378 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 8.1634 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 7.7447 0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 9.4733 -0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8374 10.3920 -0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7199 11.5964 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 12.6052 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 13.6031 -2.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9064 13.1677 -2.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 11.9581 -2.1642 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0041 13.9024 -3.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 15.1555 -4.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 15.8386 -4.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7119 15.2805 -5.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0806 14.0255 -4.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2372 13.3445 -3.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6230 16.0156 -6.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6937 15.5311 -6.4889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 9.5327 -1.5747 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5231 6.1549 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0104 6.3437 1.8389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 5.0042 2.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 4.4984 2.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9825 3.2698 2.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 2.5473 3.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 3.0509 3.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 4.2815 3.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9152 1.4766 -1.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 1.4365 -0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 1.3162 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5415 3.2603 -2.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 5.7079 -2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 6.0215 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2268 3.5716 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 10.1986 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6220 12.6196 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6185 14.5368 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 15.5842 -3.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 16.8078 -5.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0324 13.5950 -5.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 12.3755 -3.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 5.5636 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4363 5.6375 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 6.7986 2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 6.9921 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3850 5.0631 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9788 2.8744 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3012 1.5874 3.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0270 2.4844 4.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 4.6768 3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2679 17.2247 -6.6580 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 3 0 0 0 9 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03889944 $$$$ ZINC03889945 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 8.1038 2.9816 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1091 4.4885 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9522 5.1790 -0.9069 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9624 6.5582 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1186 7.2580 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2740 6.5544 0.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2706 5.1752 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1234 8.6261 -0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9874 9.2873 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7894 10.6506 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5666 11.1537 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3736 12.3560 0.0024 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4484 10.1953 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1052 10.4326 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 9.3509 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8169 9.4510 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3170 8.1465 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 7.2996 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 8.0429 0.0247 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 5.8271 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 5.0809 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 3.7165 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 3.0647 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0550 3.8104 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1077 5.1748 0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 1.5909 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2091 0.9431 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 8.6377 -0.0047 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9446 11.5516 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3330 11.8734 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5213 12.8002 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3301 14.1693 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4202 15.0194 -1.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7014 14.5005 -1.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8925 13.1314 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8025 12.2813 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8360 2.6115 0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 2.6202 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3590 2.6230 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6040 4.6366 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6209 7.0958 -1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6225 7.0890 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6152 4.6299 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 11.4476 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 10.3624 0.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7235 7.8572 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4849 5.5841 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3895 3.1405 -0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 3.3069 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8060 5.7505 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6887 12.4739 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7832 11.0704 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5890 10.9511 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4944 12.3546 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3291 14.5747 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2708 16.0890 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5530 15.1647 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8935 12.7260 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9519 11.2117 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 9 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03889945 $$$$ ZINC03889947 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 2.8388 1.9268 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 2.4848 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 1.6276 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 2.1316 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 3.5103 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 4.3696 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 3.8519 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 4.0169 -0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 3.5677 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6749 3.9449 -0.8356 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5645 3.3889 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7376 3.7139 -1.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0746 2.3538 -2.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 1.6221 -3.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1228 1.9071 -3.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9508 1.2059 -4.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2034 1.8220 -4.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0952 2.8780 -3.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8357 2.9132 -3.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1763 3.8130 -3.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4449 3.6687 -3.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4481 4.5317 -3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2046 5.5665 -2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9349 5.7148 -2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9329 4.8486 -2.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2868 6.5020 -2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0753 7.4012 -1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 2.3142 -2.1567 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1004 4.9760 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 6.3521 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4335 7.4127 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7594 7.8003 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1617 8.7700 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 9.3590 2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9095 8.9749 2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 8.0021 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 1.8602 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 2.5829 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 0.9337 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 0.5617 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 1.4618 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 5.4368 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 4.5150 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 0.8249 -4.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6811 0.3460 -5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0876 1.5286 -5.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6318 2.8724 -4.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4285 4.4177 -3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7471 6.5141 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9525 4.9631 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1331 4.7928 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 4.9458 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9631 6.5353 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 6.3823 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4817 7.3430 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1983 9.0699 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5499 10.1191 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1865 9.4351 2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 7.7023 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5101 6.3593 -2.8279 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 9 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03889947 $$$$ ZINC03890774 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 0.8070 15.9039 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 14.7259 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 13.7317 -2.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 12.6110 -1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 11.6059 -2.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 10.4673 -2.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 10.3286 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 11.3374 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 12.4731 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 9.1717 -1.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 9.0854 -1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 7.8224 -1.5422 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 7.1218 -1.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 7.8935 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 7.3785 -1.1947 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 5.6024 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 4.9336 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 5.5930 -0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 3.6029 -0.5432 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 2.9812 -0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 1.6828 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 0.8810 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 0.3489 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 -0.3143 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 0.2337 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 -0.3966 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 -1.5625 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -2.1079 1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 -1.4926 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 0.5829 -1.8510 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 10.2041 -1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8944 11.4327 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7747 12.4711 -2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1264 12.3003 -2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6051 11.0866 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7363 10.0383 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 15.5561 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 16.3326 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 16.6622 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1601 15.0737 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 14.2972 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 11.7138 -3.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 9.6848 -3.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 11.2321 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 13.2562 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 5.1779 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 5.4411 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 3.0757 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 1.1983 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 0.4096 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 1.1460 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 0.0230 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 -2.0493 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -3.0182 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -1.9196 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 11.5688 -2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 13.4208 -2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8108 13.1178 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6613 10.9599 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1114 9.0914 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC03890774 $$$$ ZINC03890879 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 -4.0855 -10.5419 3.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -10.0641 4.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -8.7699 3.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -7.9794 3.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -6.6659 2.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 -6.1295 3.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 -6.9267 3.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2281 -8.2409 3.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2278 -9.0186 4.4095 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -8.4107 4.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 -4.7225 2.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5664 -4.1821 2.4725 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7033 -2.9388 2.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 -2.6061 2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6811 -3.7282 2.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0705 -3.8427 2.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6181 -4.1149 3.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9877 -4.2219 4.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8127 -4.0695 2.9731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2699 -3.8035 1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9013 -3.6897 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 -1.0114 1.8600 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1191 -0.0986 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 1.3341 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6107 1.7019 1.1905 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4705 2.2068 0.8941 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7825 3.5388 0.5918 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1499 4.3498 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 3.8147 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 4.6473 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6642 4.1419 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7335 2.8153 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 1.9812 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4648 2.4760 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 0.6786 -1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 0.2070 -2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1278 -0.0030 -3.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 -0.4774 -3.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3509 -0.7535 -3.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1338 -0.5500 -1.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9154 -0.0707 -1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3546 -10.4567 2.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 -11.5861 4.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 -9.9472 4.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5187 -8.3931 3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 -6.0527 2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 -6.5167 3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 -8.0698 3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9862 -7.5603 5.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 -9.1385 4.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9740 -4.2384 4.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4146 -4.4289 5.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8831 -4.1581 3.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9167 -3.6850 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 -3.4816 0.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 -0.5537 0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 -0.1301 2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 1.9127 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 5.4168 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 5.6848 -0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 4.7854 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6450 2.4267 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 1.8283 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3446 0.2079 -4.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5220 -0.6372 -4.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 -1.1289 -3.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9173 -0.7664 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 0.0873 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 3 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > ZINC03890879 $$$$ ZINC03892152 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 6.9711 -4.0379 3.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1325 -3.1663 4.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9763 -2.7552 3.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1159 -1.9082 4.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9415 -1.4905 3.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -1.9182 2.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 -2.7695 1.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6575 -3.1824 2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 -1.5075 1.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 -0.4966 1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7698 0.0064 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8429 1.0314 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 1.5660 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 1.0567 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3659 0.0310 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9483 -0.5091 0.9161 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9725 -0.0469 0.4461 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0056 -1.4156 1.7276 O 0 5 0 0 0 0 0 0 0 0 0 0 1.7438 2.6627 -1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8388 2.8644 -2.4571 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8201 1.8659 -2.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0152 2.1256 -3.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2418 3.2266 -3.5415 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0502 1.0723 -3.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7954 -0.1911 -2.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7638 -1.1715 -2.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9897 -0.9015 -3.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2509 0.3502 -3.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2892 1.3380 -3.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0453 -1.9755 -3.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0722 -1.8933 -1.8127 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1869 -3.2189 -2.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2032 -3.6097 -1.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 12.4425 -3.2010 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8403 -4.6777 -1.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9177 -5.4792 -1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3202 -6.4912 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6538 -6.7131 -3.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5819 -5.9269 -3.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1620 -4.8977 -3.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1617 -3.9808 -3.2025 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8578 -4.2888 4.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4243 -4.9497 3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2708 -3.5401 2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 -1.5756 5.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2718 -0.8308 4.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2301 -3.1057 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 -3.8414 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -0.4070 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8044 1.4216 -0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 1.4633 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 3.2985 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6393 0.9876 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -0.4017 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5664 -2.1507 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2097 0.5543 -4.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4942 2.3145 -4.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5664 -2.9529 -3.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6694 -1.8243 -4.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4404 -5.3121 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1596 -7.1148 -2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9778 -7.5088 -4.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0673 -6.1054 -4.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 2 3 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 41 2 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 39 2 0 0 0 0 38 62 1 0 0 0 0 39 40 1 0 0 0 0 39 63 1 0 0 0 0 40 41 1 0 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC03892152 $$$$ ZINC03892679 -OEChem-08230709463D 57 60 0 0 0 0 0 0 0999 V2000 -1.1712 -3.1489 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 -2.0574 1.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3843 -1.6647 1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6218 -0.6629 2.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4372 -0.0534 3.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -0.4498 2.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9711 -1.4486 1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 1.0388 4.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1655 2.3733 3.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 3.2312 3.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 4.3557 2.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3004 4.6431 2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 3.2579 2.6929 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 5.7653 1.4719 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1089 6.7449 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2852 6.6461 1.4310 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 7.9333 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5287 8.8650 -0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9626 8.5685 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 7.3137 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7641 7.0415 -0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 8.0093 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 9.2576 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 9.5401 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9968 7.7347 -0.0095 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3939 6.4339 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8939 6.3129 -0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4885 5.8453 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8647 5.7393 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6456 6.0905 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0507 6.5526 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6748 6.6640 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7748 8.1222 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 8.2721 0.0318 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -4.1146 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 -2.9806 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 -3.1411 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 -2.1404 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 -0.3561 2.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5604 0.0234 3.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9840 -1.7552 1.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 0.8705 4.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9647 1.0318 4.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1908 3.0005 3.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6920 5.8441 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1766 9.8140 -0.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 6.5630 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 6.0743 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9220 10.0048 0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 10.5096 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0720 6.2839 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9337 5.6792 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8780 5.5668 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3295 5.3786 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7206 6.0041 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6609 6.8270 -2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2100 7.0251 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 3 0 0 0 0 M END > ZINC03892679 $$$$ ZINC03892690 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 -0.2685 0.5458 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 0.9802 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 1.0798 2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 1.4783 3.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3841 1.7782 3.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0515 1.6810 2.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3664 1.2862 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0395 1.1917 0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6096 0.0498 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5652 -0.9284 0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3055 0.0174 -1.5277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9713 -1.0054 -2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6987 -0.7752 -3.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1525 0.5097 -3.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8299 0.7207 -4.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0731 -0.3407 -5.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6295 -1.6191 -5.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9465 -1.8407 -4.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7458 -0.1277 -6.9059 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1734 1.2096 -7.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8973 1.2523 -8.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0238 1.9121 -8.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0314 1.6850 -2.1087 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0944 2.2840 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5498 3.5559 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 3.8431 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 4.0709 1.6414 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7213 4.5926 -1.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3386 4.3484 -2.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1963 5.8188 -1.3345 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 6.8458 -2.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6132 6.8040 -3.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8773 7.8222 -3.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 8.8773 -4.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8442 8.9199 -3.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5765 7.9072 -2.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 7.9613 -1.4145 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3178 -0.5392 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7733 0.8571 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 1.0054 -0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7004 0.8459 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 1.5550 4.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9155 2.0892 4.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 1.9157 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9654 -1.9880 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9678 1.3342 -3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 1.7118 -5.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8209 -2.4399 -6.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6021 -2.8343 -4.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8441 1.5411 -6.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3052 1.8674 -7.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4873 0.7390 -9.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4337 2.4254 -7.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5426 1.9426 -9.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 5.9893 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3023 5.9781 -2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7735 7.7921 -4.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 9.6699 -4.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1553 9.7451 -3.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 3 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 M END > ZINC03892690 $$$$ ZINC03892696 -OEChem-08230709463D 68 71 0 0 0 0 0 0 0999 V2000 6.8001 -14.8387 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 -13.4193 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 -12.4190 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6515 -10.9996 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4711 -10.0653 -0.8538 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1488 -8.7506 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9046 -7.7906 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5803 -6.4557 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 -6.0700 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7380 -7.0364 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0646 -8.3701 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 -4.6364 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7867 -4.0747 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 -2.7000 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2603 -2.4345 -0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 -3.6260 -0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8268 -1.1554 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0206 -0.0487 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5830 1.2107 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9458 1.3716 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7506 0.2722 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 -0.9904 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 -4.7941 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5777 -4.4672 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 -5.0551 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2449 -5.5214 0.4585 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8623 -3.5159 1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9980 -3.1159 1.9207 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 -3.0866 2.5440 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1182 -2.1104 3.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1508 -1.1596 3.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4005 -0.1977 4.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -0.1810 5.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -1.1305 5.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3360 -2.0931 4.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8627 0.7668 6.3814 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1367 0.7247 7.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 1.8598 8.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7622 -15.0555 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8288 -14.9205 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1749 -15.5514 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -13.2025 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -13.3375 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1266 -12.6358 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1933 -12.5008 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6894 -10.7828 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6228 -10.9178 -0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7473 -8.0900 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1688 -5.7094 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8971 -6.7408 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4790 -9.1193 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 -1.9731 -0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9555 -0.1732 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9570 2.0713 0.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3826 2.3580 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8146 0.4012 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8241 -1.8486 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4055 -5.5976 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9730 -3.4537 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2033 -1.1727 3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 0.5446 5.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 -1.1167 5.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 -2.8325 3.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 -0.2322 7.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9252 0.8407 6.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4398 1.7438 8.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2000 1.8277 8.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1102 2.8167 7.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 3 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M END > ZINC03892696 $$$$ ZINC03892697 -OEChem-08230709463D 64 67 0 0 0 0 0 0 0999 V2000 -0.3438 -9.9901 11.6457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 -9.0536 10.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -9.5209 9.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3648 -8.5844 8.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 -9.0209 6.8773 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8317 -8.2927 5.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 -8.6626 4.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 -7.9258 3.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 -6.8080 3.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2125 -6.4425 4.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -7.1804 5.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 -6.0141 2.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 -4.5583 2.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1607 -4.2624 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -5.4165 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 -6.4778 0.9891 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 -5.5370 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 -4.4075 -2.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -4.5304 -3.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4787 -5.7751 -4.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 -6.9011 -3.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 -6.7856 -1.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -3.6394 3.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 -2.6324 3.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -1.5889 4.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7249 -0.7611 5.0118 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0596 -2.6311 2.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 -3.5789 1.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -1.5799 2.2746 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 -1.5786 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.2994 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 0.8073 0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1871 1.9822 0.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 2.0474 1.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5757 0.9390 2.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8579 -0.2343 2.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 -9.9763 11.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0269 -11.0040 11.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1680 -9.6571 12.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -9.0673 10.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3120 -8.0397 10.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7905 -9.5072 9.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 -10.5348 8.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7123 -8.5982 7.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 -7.5705 8.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 -9.5283 4.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -8.2141 2.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8621 -5.5801 4.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 -6.8952 6.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -3.2802 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 -3.4346 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 -3.6529 -4.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5780 -5.8681 -5.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 -7.8718 -3.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0324 -7.6654 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 -3.7277 4.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 -0.8243 2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 -1.6530 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 -2.4286 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6528 0.7551 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 2.8481 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8005 2.9642 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3985 0.9898 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1202 -1.1003 2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 3 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > ZINC03892697 $$$$ ZINC03892700 -OEChem-08230709463D 57 61 0 0 0 0 0 0 0999 V2000 -7.5032 -6.5745 2.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3855 -6.5038 3.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 -5.4565 2.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7212 -4.4796 1.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8419 -4.5472 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7300 -5.5975 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 -3.3376 1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7439 -3.6927 0.8845 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7834 -2.7665 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 -3.0479 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 -2.1101 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -0.8780 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8348 -0.6010 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 -1.5407 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 0.1322 -0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0427 1.5888 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2811 2.1264 -0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 1.1068 -0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4869 -0.1064 -0.4415 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5098 1.2415 -0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0588 2.5029 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4019 2.6327 -1.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1972 1.5076 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6523 0.2498 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3113 0.1136 -1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2035 2.3268 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 3.5053 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 4.1638 1.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0464 3.6653 1.4419 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3271 5.3226 1.9782 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 5.8710 1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0935 7.3477 2.6095 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4928 4.6869 0.9727 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 6.0261 2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4602 6.9466 1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 7.0086 0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1990 -7.3931 2.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2082 -7.2671 3.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6211 -5.4013 3.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0214 -3.7816 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6031 -5.6529 0.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2827 -3.1261 2.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 -2.4523 1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 -4.0022 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0176 -2.3293 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 0.3503 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 -1.3249 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 3.1765 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4372 3.3818 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8305 3.6137 -1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2463 1.6115 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2762 -0.6269 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -0.8689 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 1.9336 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 6.6094 3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 5.3004 3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 7.6975 2.1743 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC03892700 $$$$ ZINC03892701 -OEChem-08230709463D 57 61 0 0 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -1.5890 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0378 -2.0020 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2270 -2.6729 -0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6810 -2.9266 -1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9271 -2.5056 -3.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7360 -1.8404 -2.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9618 -3.6414 -2.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1681 -3.5339 -1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1066 -4.3762 -1.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5463 -4.9464 -3.0103 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2345 -4.4872 -3.1578 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1815 -5.8603 -3.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4950 -6.2400 -3.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1173 -7.1444 -4.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4369 -7.6648 -5.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1305 -7.2851 -5.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5011 -6.3844 -4.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3421 -2.7012 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5262 -2.7082 0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9311 -1.9605 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1696 -1.1951 2.2681 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1608 -2.1653 2.1463 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0033 -3.0094 1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6196 -3.3998 1.9236 S 0 0 0 0 0 0 0 0 0 0 0 0 13.0237 -3.6208 0.1543 S 0 0 0 0 0 0 0 0 0 0 0 0 13.6203 -1.4549 3.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2405 -0.1418 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2932 0.1687 1.7728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6880 -1.8010 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8084 -2.9975 0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2761 -2.7002 -4.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1518 -1.5141 -3.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1114 -4.5431 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0281 -5.8311 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1376 -7.4427 -4.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9270 -8.3690 -6.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6019 -7.6930 -6.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4810 -6.0877 -5.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5291 -2.0824 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7732 -1.2691 4.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3608 -2.0617 3.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7343 0.6828 3.8763 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC03892701 $$$$ ZINC03892703 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 -4.6745 -5.2682 4.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0106 -4.9106 3.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5691 -3.4459 3.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 -3.0884 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 -1.7204 1.8152 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -1.2395 0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 -2.0704 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -1.5858 -1.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 -0.2576 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 0.5726 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 0.0814 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3738 2.0067 -0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0224 0.2684 -2.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 -0.5048 -3.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9908 0.3980 -4.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 1.6084 -4.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3690 1.5154 -3.0128 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 2.7869 -4.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0413 2.7589 -6.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5253 3.9237 -6.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4458 5.1151 -5.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 5.1454 -4.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 3.9850 -4.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2253 -1.8957 -4.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2406 -2.3561 -5.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 -3.7603 -5.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 -4.8743 -5.9034 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 -1.4051 -6.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8501 -0.2270 -6.1243 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 -1.8379 -7.6401 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5527 -0.8900 -8.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 -1.6226 -9.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 -1.7565 -10.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1171 -2.4327 -12.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3725 -2.9664 -12.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3628 -2.8276 -11.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0974 -2.1559 -10.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9634 -5.1182 5.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5439 -4.6295 4.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 -6.3116 4.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7216 -5.0606 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 -5.5493 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -3.2959 3.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 -2.8072 3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6163 -3.2384 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0358 -3.7270 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 -3.0973 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9095 -2.2325 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 0.7250 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 2.0707 -0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4134 2.3698 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0246 2.6168 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3906 0.1692 -5.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1076 1.8279 -6.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 3.9033 -7.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 6.0239 -6.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 6.0774 -4.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 4.0093 -3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4494 -2.5945 -3.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9682 -2.7771 -7.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4662 -0.4190 -8.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 -0.1257 -8.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 -1.3359 -10.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -2.5408 -12.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 -3.4915 -13.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 -3.2442 -11.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 -2.0475 -9.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 3 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC03892703 $$$$ ZINC03892704 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 -3.6486 12.2723 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 10.8285 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3354 9.8707 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8295 8.4269 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 7.5323 -0.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6661 6.2025 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 5.7697 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0615 4.4212 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1005 3.4908 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4245 3.9288 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7025 5.2792 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5501 2.9274 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7980 2.0406 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 1.4263 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 0.0550 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9890 -0.1618 -0.2113 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6639 1.0597 -0.2829 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5932 -1.4224 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8184 -2.5722 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4179 -3.8139 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7868 -3.9127 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5604 -2.7695 -0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9676 -1.5250 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2349 2.1011 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 1.5009 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1075 0.2595 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 -0.7253 -1.5413 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 2.1390 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 3.1938 0.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3740 1.5558 -0.3889 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6629 2.1919 -0.1053 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6179 2.6875 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9723 3.2239 -1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 1.1444 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7319 0.1168 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 -0.8416 -0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7331 -0.7777 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7447 0.2473 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7510 1.2081 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2657 12.4282 -1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2416 12.4626 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 12.9546 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 10.6725 0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 10.6382 -1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9525 10.0266 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9283 10.0610 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 8.2710 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 8.2366 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 6.4905 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0350 4.0854 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7276 5.6191 -0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8074 2.7062 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4202 3.3407 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2369 2.0110 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 -0.7032 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7487 -2.4957 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 -4.7085 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 -4.8847 -0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6291 -2.8500 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5723 -0.6326 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 3.0846 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 0.7149 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 2.7283 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1888 3.9815 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9313 3.6971 -0.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 0.0645 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7191 -1.6422 -1.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5094 -1.5283 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5299 0.2973 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7599 2.0087 1.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 3 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > ZINC03892704 $$$$ ZINC03892705 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 7.9899 12.1649 -10.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3924 11.3396 -9.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0512 11.9449 -9.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4537 11.1196 -7.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 11.6849 -7.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5341 11.0671 -6.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0774 9.9389 -5.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4060 9.3130 -4.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 9.8079 -4.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 10.9410 -5.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3113 11.5651 -6.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3054 11.4829 -4.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 9.1350 -3.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8311 7.8796 -2.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 7.6354 -1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 8.6403 -1.8156 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3398 9.5473 -2.8122 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1615 8.7578 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4329 7.7883 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5468 7.9098 0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3977 8.9893 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1331 9.9536 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 9.8409 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9633 7.0758 -3.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8166 5.7146 -3.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9737 4.8790 -3.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 4.2162 -3.3983 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4729 5.1227 -3.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 5.8419 -3.2787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 3.7832 -3.2867 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0119 3.1933 -3.3528 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6597 3.8292 -3.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 3.0739 -1.9399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0723 1.8247 -3.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8994 1.4115 -4.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8219 0.1564 -5.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2275 -0.6854 -5.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -0.2722 -4.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1218 0.9830 -3.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3069 12.1581 -11.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1431 13.1908 -10.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9454 11.7337 -10.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0754 11.3464 -8.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 10.3137 -9.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3682 11.9382 -9.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2044 12.9708 -8.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1367 11.1264 -7.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 10.0937 -8.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 9.5541 -6.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 8.4381 -4.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 12.4426 -6.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 12.2101 -3.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2032 11.9655 -5.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 10.6651 -4.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 6.7900 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7713 6.9425 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 7.1583 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2705 9.0797 1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 10.7956 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8114 10.5945 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9402 7.5289 -3.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1096 3.2098 -3.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6478 4.0637 -1.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5834 2.6349 -1.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 2.4379 -1.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7167 2.0710 -5.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5812 -0.1665 -6.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2880 -1.6660 -5.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0188 -0.9301 -3.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8808 1.3057 -2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 3 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > ZINC03892705 $$$$ ZINC03892731 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 9.2287 1.2867 6.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1905 0.5416 5.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4583 0.2355 6.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3437 -0.4430 5.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9595 -0.8220 4.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6910 -0.5229 3.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8018 0.1580 4.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5533 0.4536 4.0258 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2236 0.0331 2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8100 0.4452 2.3797 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1522 1.0381 3.2018 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2813 0.1534 1.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0427 0.6454 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 2.0148 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6023 2.5184 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 1.6490 0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 0.2724 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9661 -0.2225 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 2.1830 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 3.4148 -0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1102 4.0968 -0.8675 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 5.4089 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 5.9995 -0.9151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 6.1424 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 7.5102 -1.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7468 8.3156 -2.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9723 7.8118 -2.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9479 8.6241 -3.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7107 9.9432 -3.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 10.4996 -3.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4648 9.6755 -2.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 10.2326 -2.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9855 11.5516 -2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 12.3615 -3.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1848 11.8570 -3.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9385 -0.8201 5.9599 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6511 0.5737 7.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7860 1.9426 7.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5534 1.8826 6.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7598 0.5302 7.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6521 -1.3516 3.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3917 -0.8184 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3106 -1.0512 2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9076 0.4987 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 2.6860 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4586 3.5834 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 -0.4029 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 -1.2866 0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 1.5490 0.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9354 3.6245 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0241 6.0892 -1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4135 5.6827 -2.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 6.7689 -2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9082 8.2014 -3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 10.5594 -4.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 9.6168 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 11.9766 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7536 13.4049 -3.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 12.4962 -4.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 3 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC03892731 $$$$ ZINC03892830 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 -4.7842 1.3005 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4432 1.8550 -1.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 3.0738 -2.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1827 3.6071 -3.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 2.9145 -2.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 1.6726 -2.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 1.1580 -1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 0.9597 -1.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3652 1.5472 -2.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 2.7782 -2.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 3.4053 -3.0956 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 3.3948 -3.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 2.7033 -3.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9813 3.2802 -3.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 4.5465 -4.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7887 5.2393 -4.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 4.6703 -3.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 -0.3368 -1.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8677 -0.7788 -0.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3191 -1.0290 -0.8945 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -2.3040 -0.3143 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 -2.9111 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 -2.1559 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -0.7711 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8480 -0.0672 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 -0.7289 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0763 -2.1086 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8923 -2.8219 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2613 -2.7535 -0.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2081 -4.1685 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2207 -0.0294 0.0397 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7123 0.3732 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0719 0.1901 -2.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0301 1.0372 -1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8137 1.1585 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0460 1.7742 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5007 2.2820 -1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7268 2.1704 -2.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4953 1.5515 -2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0386 1.6593 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 1.6297 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7403 0.2114 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 3.6075 -2.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1499 4.5526 -3.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 0.2145 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 1.0608 -1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 1.7164 -2.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9119 2.7437 -3.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9050 4.9958 -4.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 6.2275 -4.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6729 5.2121 -3.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1597 -0.6444 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 -3.9695 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7243 -0.2530 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8364 1.0024 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 -3.8915 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2193 -4.5568 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7415 -4.6360 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6231 -4.3919 -1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4577 0.7671 0.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6553 1.8644 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4642 2.7675 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0880 2.5683 -3.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8921 1.4654 -3.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 3 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC03892830 $$$$ ZINC03892831 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 4.3089 -9.7366 1.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 -8.8085 0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 -9.3110 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8781 -8.4985 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1160 -7.1300 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 -6.6255 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 -7.4875 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -5.2012 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 -4.4271 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -5.0292 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -6.3125 -0.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8271 -4.1909 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6329 -2.8530 -1.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 -2.0793 -1.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9779 -2.6260 -1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1775 -3.9515 -1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -4.7364 -1.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 -4.6113 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 -5.3275 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1863 -3.2795 -0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 -2.7313 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6318 -1.4426 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 -0.5749 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5226 -1.1232 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5248 -0.3092 1.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 1.0531 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5753 1.6068 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 0.7977 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 2.9429 0.4815 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 3.4423 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 1.8501 1.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 2.0654 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4947 1.6323 0.0315 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6654 2.8329 1.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 3.4214 2.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 4.1413 3.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 4.2730 2.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 3.6892 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8085 2.9694 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 2.2361 -0.7015 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -9.7645 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1060 -10.7386 0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2530 -9.3778 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -10.3611 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1149 -8.9043 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4660 -7.1087 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 -3.3709 -0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -2.4239 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 -1.0437 -2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 -2.0156 -2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 -4.3729 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2662 -5.7713 -0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4169 -2.7005 -0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5470 -1.0063 -0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5040 -2.1837 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 -0.7335 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3827 1.2254 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 4.5196 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6207 3.2280 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6789 2.9602 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 3.3162 3.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 4.5998 4.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6888 4.8340 2.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7734 3.7960 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 11 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 3 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 M END > ZINC03892831 $$$$ ZINC03892838 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -5.8120 2.1409 -1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6626 1.3619 -1.6011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4521 1.8582 -1.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 3.0810 -2.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 3.6073 -3.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9906 2.9109 -2.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 1.6684 -2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3060 1.1527 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1806 0.9555 -1.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 1.5430 -2.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3244 2.7733 -2.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 3.4006 -3.0946 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5978 3.3899 -3.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 2.6985 -3.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9804 3.2749 -3.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9755 4.5411 -4.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7870 5.2341 -4.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 4.6654 -3.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1745 -0.3400 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8653 -0.7819 -0.5929 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3214 -1.0319 -0.8931 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2997 -2.3066 -0.3121 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -2.9135 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 -2.1578 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -0.7730 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 -0.0687 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0579 -0.7299 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 -2.1096 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8954 -2.8234 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2645 -2.7541 -0.3406 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2118 -4.1690 -0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 -0.0300 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7145 0.3728 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 0.1895 -2.1617 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0321 1.0372 -1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8155 1.1587 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0474 1.7753 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5021 2.2834 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7284 2.1715 -2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4973 1.5518 -2.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7109 1.6322 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7407 3.1190 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8610 2.2656 -3.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2879 3.6197 -2.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1437 4.5524 -3.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 0.2093 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 1.0568 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 1.7118 -2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9112 2.7385 -3.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9029 4.9903 -4.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 6.2223 -4.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 5.2073 -3.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1617 -0.6473 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4137 -3.9720 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 -0.2553 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 1.0008 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9106 -3.8929 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7453 -4.6369 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6268 -4.3925 -1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2231 -4.5570 -0.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4597 0.7669 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6565 1.8657 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4654 2.7692 -1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0895 2.5700 -3.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8944 1.4651 -3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 3 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 39 2 0 0 0 0 38 63 1 0 0 0 0 39 40 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > ZINC03892838 $$$$ ZINC03892840 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 3.8463 -11.0323 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 -9.6604 1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -8.8205 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 -9.3177 0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8739 -8.4991 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -7.1307 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 -6.6258 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -7.4852 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6708 -5.2010 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -4.4267 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3260 -5.0291 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1313 -6.3126 -0.4337 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8260 -4.1912 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -2.8533 -1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -2.0798 -1.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 -2.6268 -1.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1763 -3.9525 -1.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1079 -4.7370 -1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 -4.6113 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 -5.3276 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1862 -3.2795 -0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -2.7312 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 -1.4425 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5613 -0.5751 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5235 -1.1236 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5259 -0.3099 1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5432 1.0524 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 1.6064 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5816 0.7975 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 2.9425 0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 3.4422 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 1.8493 1.9746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4940 2.0644 1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 1.6313 0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6650 2.8316 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 3.4200 2.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7103 4.1388 3.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 4.2707 2.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8894 3.6871 1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 2.9680 0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8718 2.2353 -0.6947 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0928 -11.1060 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -11.4457 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 -11.5916 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -10.3668 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1208 -8.9002 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4665 -7.1062 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 -3.3704 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3584 -2.4240 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 -1.0441 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8159 -2.0166 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1699 -4.3743 -1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 -5.7719 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 -2.7005 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5465 -1.0061 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5051 -2.1842 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -0.7344 2.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3816 1.2254 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6196 3.2281 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6765 2.9600 -1.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5714 4.5195 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2531 3.3151 3.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6795 4.5972 4.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 4.8318 2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 3.7934 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 12 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 3 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 M END > ZINC03892840 $$$$ ZINC03892849 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -0.5024 -8.0823 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4445 -6.6878 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3483 -5.7291 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4038 -4.4502 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3379 -4.1275 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 -5.0938 1.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -6.3696 1.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 -2.8313 1.6796 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.3786 2.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8613 -3.0780 2.2783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -1.0124 2.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0043 -0.4552 3.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 0.8216 3.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7844 1.5679 3.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3424 1.0464 3.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3219 -0.2565 2.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 -0.8121 2.1089 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3935 -2.0332 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 -2.6767 0.9040 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 -1.2546 1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3191 -1.5837 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5210 -2.6728 0.0424 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3073 -0.6681 0.5773 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5676 -0.9740 0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4835 -0.0569 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1028 1.3673 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0747 2.3507 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7134 3.6805 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3873 4.0444 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4188 3.0707 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7700 1.7382 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0365 5.3568 0.0278 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0821 6.3059 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5082 7.6992 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0589 8.2789 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5276 9.5549 1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4556 10.2554 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9101 9.6778 -0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4362 8.3996 -0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 -8.6948 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -8.5183 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 -8.0426 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 -5.9807 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0237 -3.7021 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7035 -4.8471 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8019 -7.1206 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9172 -1.0279 3.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 1.2550 4.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7660 2.5747 4.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2429 1.6393 3.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0619 -1.0199 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5473 -0.3950 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1458 0.2027 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5245 -0.3370 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1066 2.0689 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4631 4.4410 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 3.3582 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0163 0.9817 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8306 6.2097 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5463 6.1183 1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1193 7.7333 2.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1722 10.0060 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0439 11.2537 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8538 10.2251 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7912 7.9484 -1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03892849 $$$$ ZINC03892850 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -2.8030 -10.1902 -1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 -9.2774 -1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6889 -9.0852 -2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 -8.2496 -2.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5294 -7.6023 -0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 -7.8019 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4913 -8.6342 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6217 -6.7542 -0.7764 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 -7.2677 -0.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0716 -8.4589 -0.8890 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9828 -6.3354 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3074 -6.7668 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3031 -5.8563 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 -4.5092 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -4.0592 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 -4.9652 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 -4.5621 -0.3930 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 -5.4136 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -4.8022 -0.6660 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 -3.0409 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -2.2952 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 -2.8957 -0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2579 -0.9613 -0.2043 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 -0.2681 -0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 1.0284 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3199 1.7959 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3482 1.1753 -1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 1.8964 -1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 3.2367 -1.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 3.8608 -0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1827 3.1444 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 5.1749 -0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 5.7501 0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6666 7.2018 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0840 7.5636 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 8.8947 1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 9.8649 1.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8432 9.5036 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1324 8.1720 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9426 3.9428 -1.9909 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8911 3.2413 -2.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5424 -11.2047 -1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 -9.8454 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 -10.1806 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7982 -9.5892 -3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -8.1001 -2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3035 -7.3036 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2267 -8.7861 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5454 -7.8123 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3297 -6.1882 -0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 -3.8073 0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 -3.0089 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7166 -2.6531 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -2.9073 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 -0.4812 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3451 1.5451 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 0.1322 -1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4858 1.4166 -2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 3.6269 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 5.6709 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0332 5.2182 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4441 6.8060 2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9685 9.1769 2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 10.9052 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 10.2616 -0.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7226 7.8897 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3052 2.4082 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 2.8614 -3.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6944 3.9191 -3.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 40 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > ZINC03892850 $$$$ ZINC03892868 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 1.9816 16.2182 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 15.1162 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 14.1703 -1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 13.1199 -1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 12.1644 -2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 11.0972 -2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 10.9805 -1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 11.9401 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 13.0040 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 9.8961 -1.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 9.9410 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 8.7051 -1.5342 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 7.9010 -1.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 8.5732 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 7.8967 -0.9556 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 6.1394 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 5.3410 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 5.9048 -0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 4.0007 -0.4664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 3.2585 -0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 1.9576 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 1.2760 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 0.6944 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 0.1667 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 0.8130 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 0.3098 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 -0.8258 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3612 -1.4680 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -0.9801 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 1.2085 -1.6997 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6061 11.1523 -1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9911 12.3563 -2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 13.4818 -2.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1342 13.4218 -2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7497 12.2328 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 11.0986 -1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 15.7781 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 16.7217 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 16.9397 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 15.5563 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 14.6127 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 12.2552 -3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 10.3534 -3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 11.8524 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 13.7484 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 5.8121 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 5.9858 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 3.5499 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 1.3822 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 0.6161 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 1.7015 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.8056 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 -1.2129 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 -2.3538 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -1.4825 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 12.4056 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 14.4129 -2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7301 14.3070 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8238 12.1928 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4760 10.1710 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC03892868 $$$$ ZINC03892929 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -1.2712 -10.2381 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -8.8872 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 -7.9481 -0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -6.6895 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3494 -5.7282 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 -4.4500 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3368 -4.1268 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1292 -5.0907 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 -6.3671 1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2811 -2.8289 1.6822 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -2.3761 2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 -3.0754 2.2814 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8716 -1.0091 2.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -0.4512 3.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 0.8260 3.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 1.5716 3.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 1.0497 3.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -0.2537 2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4086 -0.8077 2.1106 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 -2.0292 1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8595 -2.6708 0.9079 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -1.2469 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 -1.5742 0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5188 -2.6633 0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3016 -0.6570 0.5817 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5627 -0.9613 0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4772 -0.0427 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0942 1.3809 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0643 2.3660 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7010 3.6952 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3744 4.0569 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4076 3.0814 -0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7608 1.7495 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0215 5.3686 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0655 6.3196 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4893 7.7119 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0385 8.2918 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5052 9.5669 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4327 10.2664 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8888 9.6888 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4169 8.4114 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 -10.1219 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2432 -10.6005 -0.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9119 -10.9544 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -9.0034 1.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3679 -8.5248 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 -5.9797 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 -3.7019 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 -4.8411 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8072 -7.1159 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 -1.0238 3.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8322 1.2602 4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7668 2.5787 4.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 1.6424 3.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0559 -1.0112 2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5412 -0.3883 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1385 0.2139 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5187 -0.3212 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0967 2.0858 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4494 4.4570 0.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3773 3.3672 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0084 0.9917 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8145 6.2240 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5294 6.1334 1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0993 7.7470 2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1486 10.0181 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0195 11.2641 0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8321 10.2353 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7732 7.9601 -1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 3 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > ZINC03892929 $$$$ ZINC03892931 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 11.7087 4.2713 2.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2821 4.7972 2.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9880 5.7243 1.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7510 6.2884 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3996 7.1971 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1436 7.7704 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 7.4373 1.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 6.5322 2.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8408 5.9556 2.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 8.0192 1.5248 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7398 9.1588 2.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6345 9.6946 2.8499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 9.7248 2.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0606 10.8953 2.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 11.3797 2.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 10.7190 2.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 9.5701 1.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 9.0493 1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 7.9219 0.7819 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 7.4311 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2781 5.9485 -0.0643 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 5.6256 -0.7719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6941 4.3667 -1.5988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 3.7485 -1.6997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5850 3.9277 -2.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6318 2.7574 -2.9948 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 2.4060 -3.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4126 3.4077 -4.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 4.7705 -4.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0633 5.7040 -4.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3198 5.2961 -4.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6307 3.9445 -4.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 2.9980 -4.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 3.5500 -5.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7972 4.5796 -5.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1044 3.9572 -6.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 3.6415 -7.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5231 3.0657 -7.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5026 2.8155 -6.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2830 3.1364 -5.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0839 3.7070 -5.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7989 3.7711 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4106 5.1041 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9331 3.5641 3.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1919 5.2974 3.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5802 3.9644 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1089 7.4564 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 8.4780 -0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 6.2762 3.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1150 5.2485 3.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 11.4154 3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5300 12.2862 3.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 11.1192 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 9.0666 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 6.4637 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9175 5.5036 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7543 4.4220 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 1.3811 -4.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8676 5.0926 -3.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8281 6.7570 -4.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 6.0319 -5.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 1.9463 -4.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9615 5.2237 -4.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 5.1711 -6.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5627 3.8410 -8.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6945 2.8147 -8.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4392 2.3691 -7.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0483 2.9410 -4.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9123 3.9577 -4.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 3 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > ZINC03892931 $$$$ ZINC03892934 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 -10.0516 -2.9472 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5556 -3.1635 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3112 -3.3085 -1.7321 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0227 -3.5093 -2.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 -3.6581 -3.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 -3.8620 -3.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 -3.9181 -2.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7076 -3.7748 -1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0158 -3.5656 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 -4.1251 -3.2947 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5975 -5.3861 -3.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3062 -6.3525 -3.2172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 -5.5451 -3.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -6.8018 -4.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6891 -6.8935 -4.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 -5.7498 -4.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -4.5060 -4.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 -4.3788 -4.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0098 -3.1711 -3.9172 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2586 -3.0515 -3.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 -1.4326 -3.3453 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 -0.4403 -3.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8216 1.0234 -3.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9381 1.3623 -3.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 1.9558 -3.9625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 3.3165 -3.8709 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2818 4.2125 -4.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1377 3.8235 -3.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1256 4.6293 -4.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 4.2646 -4.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 3.0977 -3.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8338 2.2874 -3.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4989 2.6460 -3.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 1.1417 -2.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 0.8696 -2.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 -0.1310 -3.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4457 -0.4020 -3.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2122 0.3154 -2.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 1.3095 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2864 1.5881 -1.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3754 -2.0460 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6072 -3.8051 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2380 -2.8366 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2318 -4.0647 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0000 -2.3056 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4994 -3.6149 -4.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1674 -3.9783 -4.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 -3.8227 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2558 -3.4500 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 -7.6962 -3.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 -7.8659 -4.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4744 -5.8452 -4.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 -3.6256 -4.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1695 -0.6733 -4.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6609 -0.6683 -3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0030 1.6848 -4.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 5.2431 -4.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 5.5392 -4.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 4.8903 -4.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8488 2.8152 -3.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 2.0165 -2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 -0.6949 -3.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9005 -1.1780 -3.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2651 0.0986 -2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2339 1.8684 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 2.3642 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 20 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 3 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC03892934 $$$$ ZINC03913848 -OEChem-08230709463D 80 85 0 1 0 0 0 0 0999 V2000 4.3571 0.7806 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3132 -0.1880 -0.0500 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 0.2746 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7925 1.6400 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 2.1106 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 1.2166 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 -0.1497 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9741 -0.6188 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -2.3527 -0.0691 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2712 -2.6173 0.9174 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0141 -2.9918 -0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 -2.6848 -1.5353 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2670 -2.4481 -2.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 -2.8482 -2.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7602 -2.6084 -3.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 -1.9801 -5.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 -1.5852 -4.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8864 -1.8172 -3.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 -1.7257 -6.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7447 -2.9212 -7.2633 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7239 -3.1289 -7.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8013 -3.3439 -9.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8973 -3.5104 -9.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 -3.3333 -9.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 -2.6841 -8.5965 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7183 -1.6359 -8.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7524 -3.5767 -8.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3132 -4.6311 -7.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3465 -4.1643 -6.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0210 -4.6521 -5.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 1.6929 0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 3.1347 0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 3.6667 -1.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 4.1257 -1.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 4.6088 -3.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4403 4.6430 -3.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5703 4.1892 -3.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 3.7009 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0045 0.7496 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3707 0.3886 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 -0.6959 2.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -1.0239 3.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0430 -0.2741 4.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 0.8070 3.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3094 1.1384 2.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 1.5315 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2975 1.2616 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 0.2876 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 2.3350 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3063 3.1736 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -0.8456 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 -3.0436 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5422 -3.3429 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7924 -2.9156 -4.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6618 -1.0944 -5.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -1.5082 -3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9627 -1.5876 -6.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5212 -0.8280 -6.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -2.2469 -7.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1145 -4.0039 -7.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -3.5008 -9.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 -3.6573 -10.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 -2.7482 -10.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 -4.3533 -9.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 -3.0029 -7.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0685 -3.9994 -9.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0731 3.3227 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 3.6346 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 4.1031 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3302 4.9630 -3.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 5.0239 -4.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 4.2160 -3.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3559 3.3464 -1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8619 1.2098 -0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7160 -0.1513 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0421 -1.2844 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6331 -1.8683 3.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -0.5326 5.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3791 1.3928 4.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7803 1.9830 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 5 50 1 0 0 0 0 6 7 2 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 25 1 0 0 0 0 20 29 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 31 32 1 0 0 0 0 31 39 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 45 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 76 1 0 0 0 0 42 43 1 0 0 0 0 42 77 1 0 0 0 0 43 44 2 0 0 0 0 43 78 1 0 0 0 0 44 45 1 0 0 0 0 44 79 1 0 0 0 0 45 80 1 0 0 0 0 M END > ZINC03913848 $$$$ ZINC03914954 -OEChem-08230709463D 78 80 0 1 0 0 0 0 0999 V2000 -9.7728 10.4519 5.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8538 9.0906 5.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7116 8.3697 6.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4884 9.0100 6.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4082 10.3723 5.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5496 11.0923 5.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2432 8.2242 6.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6149 7.7118 5.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3507 6.9139 5.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7225 6.4016 4.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 5.6037 4.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 5.0914 3.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 4.2935 3.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 3.7812 2.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3698 3.0988 2.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 3.8093 2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 3.1836 2.8142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7682 1.8471 3.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 1.1382 3.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 1.7627 2.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 0.9884 3.0270 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7064 1.6486 3.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2462 0.4293 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6080 -0.2149 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 -0.2257 2.7174 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 -0.7789 0.5724 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6162 -1.4867 0.6166 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 -1.9586 -0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6270 -2.3434 1.7504 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 -0.2101 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1284 0.1019 2.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0434 1.1068 2.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6245 1.7928 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2875 1.4769 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3686 0.4756 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -0.3798 4.2039 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 0.4450 5.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6954 -0.6079 6.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9001 0.0773 8.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 1.2839 8.2858 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6651 11.0151 5.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8095 8.5903 5.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7749 7.3062 6.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4531 10.8733 6.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4864 12.1559 5.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5015 7.3784 7.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5319 8.8665 7.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 8.5575 4.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3262 7.0695 4.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 6.0682 6.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6394 7.5562 6.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 7.2473 3.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4338 5.7593 3.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 4.7580 5.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 6.2460 5.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5717 5.9371 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 4.4491 2.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8241 3.4478 4.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1455 4.9358 4.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 4.6197 1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6141 3.0711 1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 4.8534 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6777 3.7387 2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 1.3583 3.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 0.0953 3.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 1.2397 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -0.3135 1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6116 -0.7702 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 -0.4368 3.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3069 1.3533 3.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3422 2.5753 1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7418 2.0126 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1053 0.2288 -1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3418 1.0670 6.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 1.0687 5.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 -1.2316 6.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5617 -1.2299 6.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0732 -0.6529 9.3370 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 14 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 15 1 0 0 0 0 14 60 1 0 0 0 0 14 61 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 62 1 0 0 0 0 17 18 1 0 0 0 0 17 63 1 0 0 0 0 18 19 2 0 0 0 0 18 64 1 0 0 0 0 19 20 1 0 0 0 0 19 65 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 23 24 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 38 39 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 39 40 2 0 0 0 0 39 78 1 0 0 0 0 M CHG 1 78 -1 M END > ZINC03914954 $$$$ ZINC03915188 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 0.5519 0.6664 -2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 1.2652 -1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3550 0.7653 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4310 1.3641 1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0696 0.7783 2.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 1.3220 3.3165 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1839 0.5313 4.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 0.6229 5.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 -0.3992 6.4505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -1.4704 6.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3318 -1.5326 5.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3365 -0.5835 4.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -0.3937 3.0943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3714 -1.2908 2.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7271 -0.9248 3.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -1.5277 4.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 -1.1925 4.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 -0.2524 4.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7491 0.3477 2.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5069 0.0085 2.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 0.1078 4.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6915 -0.0721 3.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9312 0.2652 4.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0509 0.7828 5.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9327 0.9681 6.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6714 0.6283 5.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4723 0.8184 6.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3675 0.6295 6.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -2.5801 7.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 -0.3539 7.5876 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 -0.8753 7.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6119 -1.4514 6.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 -0.6272 9.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 -0.9248 9.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9742 -0.5439 10.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9834 0.1301 11.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7805 0.4345 11.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 0.0601 9.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4488 0.2115 8.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 0.7552 8.9928 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1322 1.0225 -3.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5961 0.9711 -2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4874 -0.4210 -2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 0.9605 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 2.3526 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2905 -0.3221 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 1.0700 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 2.4455 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 1.1332 1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6844 1.4657 5.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3794 -1.1938 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 -2.3199 2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5778 -2.2591 4.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7850 -1.6605 5.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 1.0767 2.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 0.4729 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6067 -0.4753 2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8137 0.1243 3.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0261 1.0424 6.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0334 1.3724 7.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 -3.3492 7.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3025 -2.1798 8.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -3.0138 7.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5564 -1.4509 9.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9071 -0.7757 11.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1476 0.4212 12.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0097 0.9610 11.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6022 1.2017 8.0457 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 68 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 39 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 M CHG 1 68 -1 M END > ZINC03915188 $$$$ ZINC03915189 -OEChem-08230709463D 77 81 0 0 0 0 0 0 0999 V2000 2.1824 1.2328 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9577 1.3123 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2849 0.6686 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0601 0.7481 1.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3418 0.0098 3.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7774 0.5588 4.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9208 -0.3926 5.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3444 -0.3679 6.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 -1.5463 7.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -2.7268 6.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 -2.7320 5.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -1.6173 4.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -1.3290 3.3565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 -2.2872 2.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 -2.3994 2.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 -3.2182 3.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7533 -3.3207 3.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -2.6056 2.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 -1.7864 1.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6078 -1.6876 1.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0392 -2.7156 2.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7792 -3.1389 1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1530 -3.2395 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8051 -2.9225 2.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0898 -2.5017 3.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6996 -2.3985 3.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 -1.9549 5.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7349 -1.7504 4.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0017 -3.9239 7.3429 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3340 -3.9183 8.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0814 -3.5878 9.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 -5.0862 6.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -5.0827 5.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8571 -6.3903 7.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 -6.6390 7.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4676 -7.9630 8.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 -9.1041 7.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4673 -8.8554 7.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 -7.5314 6.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 1.7620 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 0.1885 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 1.6913 -2.2475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1245 0.7831 -0.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6852 2.3566 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5574 -0.3757 0.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 1.1978 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 1.7922 2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 0.2947 1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 0.5578 7.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 -1.5610 8.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0305 -1.9436 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1410 -3.2625 2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7511 -3.7752 4.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -3.9567 4.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 -1.2299 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 -1.0531 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2783 -3.3883 0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7233 -3.5680 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8803 -3.0057 2.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6047 -2.2558 4.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 -4.9006 9.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1005 -3.1675 8.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -3.5837 10.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 -2.6055 9.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 -4.3387 9.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 -6.3434 8.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 -6.6859 6.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7058 -5.8261 8.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 -7.9161 9.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5171 -8.1402 8.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0383 -10.0473 8.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -9.1510 6.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1090 -8.8084 8.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0918 -9.6683 6.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7195 -7.3542 6.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9062 -7.5783 5.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5479 -1.7764 6.2719 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 77 1 0 0 0 0 29 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 M CHG 1 77 -1 M END > ZINC03915189 $$$$ ZINC03915268 -OEChem-08230709463D 72 75 0 1 0 0 0 0 0999 V2000 0.3290 3.8071 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 3.0757 0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3263 3.3078 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 3.5273 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 5.2858 0.2731 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 5.6590 0.9208 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7309 5.3803 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 7.1565 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 7.9431 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 9.4103 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 9.8968 2.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 11.2416 2.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 12.1020 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 11.6165 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 10.2704 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 9.7411 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 10.9060 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 8.7748 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4759 9.0537 1.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 4.8793 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8343 5.0616 -1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 4.3515 -1.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6037 3.4497 -1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4802 3.2611 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5314 3.9790 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2872 2.3750 0.7259 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2408 1.6713 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0399 0.7407 0.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7702 0.6961 2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4802 -0.1458 2.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4827 -0.9408 2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2579 -1.8245 3.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2181 -2.5767 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4430 -2.4817 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7098 -1.6347 0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7092 -0.8419 0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9741 -0.0014 0.2598 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6772 -3.4578 0.4485 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 1.5897 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 0.9567 0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 4.8819 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 3.4853 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 3.5750 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 3.3768 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 2.9429 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 7.3669 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 7.4525 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 7.7891 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 7.5963 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 9.2254 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 11.6210 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 13.1536 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 12.2887 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 11.3964 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 10.5294 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 11.6223 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 7.8784 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 8.5013 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 9.2564 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 9.6065 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1904 5.7631 -1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8781 4.4987 -2.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3412 2.8919 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4330 3.8337 1.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7197 1.0938 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9112 2.3851 -0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9970 1.3231 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2816 -0.1961 4.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0932 -1.9065 4.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8135 -3.2562 3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8968 -1.5723 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 0.9692 -0.0097 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 39 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 68 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 39 40 2 0 0 0 0 39 72 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03915268 $$$$ ZINC03915275 -OEChem-08230709463D 72 75 0 1 0 0 0 0 0999 V2000 0.3290 3.8071 0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 3.0757 0.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3263 3.3078 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7956 3.5273 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0289 5.2857 0.2731 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6817 5.6590 0.9208 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7309 5.3803 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 7.1565 0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 7.9431 1.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 9.4103 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4316 9.8968 2.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7442 11.2416 2.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 12.1020 1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 11.6165 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 10.2704 0.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 9.7411 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 10.9060 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 8.7748 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4759 9.0537 1.0465 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 4.8793 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8341 5.0619 -1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7819 4.3522 -1.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6039 3.4504 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4812 3.2605 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5309 3.9795 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5281 2.1114 0.9134 S 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 1.4379 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5292 0.4279 0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7760 0.8555 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6524 -0.0448 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2605 -1.3950 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1111 -2.3781 1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6961 -3.6736 1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4360 -4.0384 1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5864 -3.1107 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9799 -1.7628 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1672 -0.8304 0.2375 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9430 -5.7012 1.4075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 1.5897 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1794 0.9567 0.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 3.5750 1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4340 4.8819 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 3.4853 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 3.3768 1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5718 2.9429 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9846 7.3669 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 7.4525 -0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 7.7891 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 7.5963 2.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0505 9.2254 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6075 11.6210 2.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1903 13.1536 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2217 12.2887 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1958 11.3964 -1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 10.5294 -0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2885 11.6223 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2018 7.8784 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9285 8.5013 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 9.2564 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1496 9.6065 1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 5.7635 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8767 4.5003 -2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3410 2.8932 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4325 3.8342 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9467 0.9551 -1.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1382 2.2464 -0.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0473 1.8985 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6214 0.2698 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0892 -2.1078 2.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3509 -4.4287 2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6142 -3.4095 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1443 0.9692 -0.0097 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 39 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 68 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 35 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 39 40 2 0 0 0 0 39 72 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03915275 $$$$ ZINC03915276 -OEChem-08230709463D 69 72 0 1 0 0 0 0 0999 V2000 -1.1749 5.3552 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 6.1290 0.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 7.3424 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 6.5927 0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 7.9274 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2906 8.3525 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 7.4430 1.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0756 6.1078 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7801 5.6834 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 4.2284 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7538 3.9336 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 2.4329 -1.1333 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2563 1.8806 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9662 2.1252 -2.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2608 2.7103 -3.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5976 2.4346 -4.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 1.5654 -5.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 0.9717 -4.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0028 1.2552 -2.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6634 -0.1375 -4.5070 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7221 -0.1869 -6.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8261 -1.1127 -6.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1035 -0.5958 -6.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1178 -1.4211 -7.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8259 -2.7834 -7.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8159 -3.6903 -7.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4945 -5.0002 -8.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1937 -5.4545 -7.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 -4.6021 -7.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5035 -3.2421 -7.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5577 -2.3822 -6.9481 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8232 -7.1329 -8.1828 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 1.9431 -0.8326 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 0.1395 -1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 -0.4114 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4993 -1.9098 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 -2.4787 -1.2253 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 5.2789 -0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 5.9986 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 5.0342 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 4.4816 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 7.9565 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5686 7.0048 0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 7.9305 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1817 8.6378 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 9.3952 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 7.7752 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8882 5.3966 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4632 4.0045 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 3.6101 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 4.2446 -1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 4.4815 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4477 3.3872 -3.3814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0473 2.8964 -5.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8929 1.3471 -6.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 0.7953 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -0.5489 -6.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 0.8150 -6.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2927 0.4557 -6.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1150 -1.0380 -7.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8266 -3.3501 -8.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2567 -5.6968 -8.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2071 -4.9696 -7.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2246 -0.1153 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5796 -0.2971 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -0.1566 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 0.0253 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3979 5.7046 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 -2.6124 -0.7966 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 31 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 38 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03915276 $$$$ ZINC03915361 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 -5.3590 1.2281 -1.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 1.0423 -3.1108 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2402 -0.0092 -3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2331 1.8818 -2.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 1.2514 -1.6269 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 2.2425 -1.7135 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9580 3.3017 -1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1922 1.9126 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4948 2.3661 0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4376 2.1587 1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 3.2119 2.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0377 3.0248 3.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 1.7782 4.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4193 0.7140 3.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 0.8964 2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2382 -0.2344 2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9108 -0.0997 1.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2106 -1.5598 2.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0328 1.9262 -2.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4619 0.6339 -3.2387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 0.3340 -4.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 1.3225 -5.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 2.6297 -5.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2707 2.9239 -3.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2199 3.6914 -6.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8752 3.4039 -7.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1383 4.4646 -8.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8259 4.1470 -9.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 5.1200 -10.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 6.4294 -10.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8537 7.4776 -10.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4097 8.7308 -10.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7337 8.9880 -9.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 7.9944 -8.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 6.6873 -8.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 5.6947 -7.9599 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 10.5989 -9.1160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2902 1.4864 -4.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 2.3823 -5.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6255 2.2797 -1.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2663 0.6301 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7923 0.9069 -0.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 2.9206 -2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 1.8198 -3.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 0.8371 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1458 2.4301 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 3.4229 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4027 1.7826 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1020 4.1864 1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 3.8546 3.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8267 1.6389 4.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5127 -0.2580 4.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -1.4951 3.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2187 -1.8188 3.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 -2.3299 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 -0.1443 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -0.6767 -4.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 1.0870 -6.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0689 3.9309 -3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8863 4.7008 -5.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 2.3946 -7.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1554 3.1344 -9.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 4.8943 -11.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3760 7.2912 -11.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 9.5360 -11.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9736 8.2096 -7.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4519 0.8866 -4.6233 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 19 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03915361 $$$$ ZINC03915389 -OEChem-08230709463D 68 70 0 1 0 0 0 0 0999 V2000 -1.4000 7.7312 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0655 7.2228 1.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0106 5.8049 1.4629 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9219 5.4371 1.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 5.1489 0.0997 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1375 5.5649 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4102 3.6625 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 2.8105 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4662 1.4475 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 0.9864 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 1.8220 0.7528 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6564 3.1284 0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 4.1988 0.7793 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4130 3.0775 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6969 3.8878 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8520 2.9420 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 3.7522 1.8911 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2910 2.8064 2.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5748 3.6167 2.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7299 2.6709 2.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9945 3.4690 2.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8220 3.7161 1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9795 4.4523 2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3146 4.9328 3.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4900 4.6808 4.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3298 3.9491 4.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1883 5.4682 -0.9725 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 4.9476 -2.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6107 4.3725 -2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 3.9634 -3.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 4.1323 -5.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 4.7150 -4.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4805 5.1172 -3.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 3.6970 -6.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 3.8440 -7.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1545 5.4641 2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8901 6.3362 2.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 7.2285 0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8946 7.5500 2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 8.8028 1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6490 3.1963 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 0.7553 0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 -0.0726 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1853 2.5368 2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5491 2.3672 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9246 4.4285 0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5609 4.5981 2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6243 2.4013 2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9880 2.2317 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3636 4.2929 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9998 4.4625 2.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0632 2.2657 3.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4270 2.0961 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8025 4.1574 1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4388 4.3270 3.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5022 2.1302 3.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8660 1.9606 1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5623 3.3373 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6239 4.6489 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2208 5.5048 3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7520 5.0559 5.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6856 3.7522 5.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 4.2464 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 3.5142 -4.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7102 4.8464 -5.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4548 5.5668 -3.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 3.1358 -6.5501 O 0 5 0 0 0 0 0 0 0 0 0 0 1.3562 4.1919 2.7602 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 36 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 M CHG 2 67 -1 68 -1 M END > ZINC03915389 $$$$ ZINC03915488 -OEChem-08230709463D 76 79 0 1 0 0 0 0 0999 V2000 -2.2687 4.0326 2.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 3.5451 1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7952 2.6616 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5700 2.1742 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 1.2081 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8477 1.5338 -0.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 0.4189 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -0.6384 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 -0.1373 -0.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7482 -0.9159 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -1.2914 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -0.3990 -2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3985 -0.7383 -3.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 -1.9810 -3.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -2.8769 -3.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -2.5298 -1.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5116 -2.3295 -5.1871 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 -3.0854 -5.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 -3.5355 -5.5546 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1471 -3.3714 -7.4007 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1033 -3.8947 -7.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0893 -4.2444 -8.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 -4.6320 -9.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 -5.7922 -9.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 -6.1453 -10.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 -5.3436 -11.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7017 -4.1862 -11.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2659 -3.8304 -10.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 -2.1101 -8.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 -1.2057 -8.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -0.1704 -9.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1407 -0.4316 -9.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4340 -1.6486 -8.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7329 -2.3257 -8.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6796 -1.8119 -9.3116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8790 -3.5191 -8.1352 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1941 -4.1319 -8.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1592 -2.0918 -0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -2.6057 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 -4.0671 -1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 -4.6390 -0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3262 0.3504 -0.3104 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4034 4.6083 3.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1580 4.6619 2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4053 3.1747 3.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 4.4029 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9089 2.9693 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9318 1.8038 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0702 3.2374 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 3.0257 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4693 1.6740 -0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 -1.8206 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5149 -0.3189 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 0.5657 -1.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9847 -0.0393 -3.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 -3.8440 -3.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3088 -3.2261 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3766 -2.0270 -5.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1561 -3.6870 -8.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9248 -5.1433 -7.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5248 -6.4208 -8.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 -7.0498 -11.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7767 -5.6218 -12.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 -3.5600 -12.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6915 -2.9262 -10.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 -1.2943 -7.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 0.7037 -9.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 0.1991 -9.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4726 -4.3000 -9.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1739 -5.0847 -7.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9232 -3.4712 -7.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -2.1996 0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3738 -2.6692 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4348 -2.4772 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1590 -2.0433 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 -4.7335 -2.6242 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 55 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 29 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 33 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 32 33 2 0 0 0 0 32 68 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 41 2 0 0 0 0 40 76 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03915488 $$$$ ZINC03915648 -OEChem-08230709463D 75 78 0 1 0 0 0 0 0999 V2000 4.6921 4.2268 -1.6603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 3.5330 -1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 2.0161 -1.5375 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0731 1.7331 -2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 1.3231 -1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 1.7118 -3.0464 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 0.9512 -2.8045 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2328 -0.1108 -2.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 1.6277 -1.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 0.8873 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 1.4576 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8945 0.7722 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4617 1.2976 2.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1359 2.5035 2.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2380 3.1862 1.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6661 2.6631 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 3.4072 -1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2536 3.5707 -1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 4.7869 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 2.6716 -2.4634 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 1.1214 -4.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4691 2.3912 -4.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2253 2.5573 -5.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 1.4567 -6.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 0.1715 -5.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 0.0116 -4.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9090 -1.0093 -6.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 -0.8518 -7.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1434 -2.0314 -8.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9115 -1.8494 -9.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3792 -2.9333 -10.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0727 -4.2173 -9.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5243 -5.3749 -10.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 -6.5998 -9.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4456 -6.7204 -8.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9908 -5.6180 -8.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2943 -4.3362 -8.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 -3.2398 -7.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0666 -8.2994 -8.1741 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 1.5958 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 0.8215 0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3403 3.9332 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1511 3.9339 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5508 5.3075 -1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 3.8266 -2.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 3.8259 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 1.6741 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 0.2449 -1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2865 2.6635 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4196 1.6013 -0.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 1.0063 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1592 -0.1718 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 -0.1720 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 0.7640 3.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 2.9119 3.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 4.1280 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7442 4.2065 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3330 4.0291 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7351 2.5929 -1.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0626 4.6709 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 5.3579 -2.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5837 5.3147 -0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1404 3.0925 -3.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 3.2567 -3.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 3.5512 -6.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2867 1.5878 -7.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -0.9787 -4.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6851 -2.0014 -6.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 0.1402 -8.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1299 -0.8528 -9.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9698 -2.8124 -11.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1174 -5.2948 -11.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5591 -7.4895 -10.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3998 -5.7279 -7.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5645 2.0817 -0.1339 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 40 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 14 15 2 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 63 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 64 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 24 25 2 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 67 1 0 0 0 0 27 28 2 0 0 0 0 27 68 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 29 38 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 71 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 72 1 0 0 0 0 34 35 1 0 0 0 0 34 73 1 0 0 0 0 35 36 2 0 0 0 0 35 39 1 0 0 0 0 36 37 1 0 0 0 0 36 74 1 0 0 0 0 37 38 1 0 0 0 0 40 41 2 0 0 0 0 40 75 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03915648 $$$$ ZINC03915649 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 0.7935 1.2684 2.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 1.6440 1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 1.1412 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 1.6150 -1.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 0.9006 -1.4853 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 -0.3350 -0.8375 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0362 -1.0261 -1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8819 -2.5026 -1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 -2.9414 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 -4.2959 0.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5986 -5.2113 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1533 -4.7723 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2948 -3.4180 -2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 -0.5155 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1784 -0.1443 0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2998 0.3282 1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5049 0.4209 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5877 0.0448 -0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4652 -0.4236 -1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 2.9300 -1.8351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 2.7023 -3.0449 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4419 2.1898 -2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8930 4.0500 -3.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 3.8134 -4.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5793 2.7096 -5.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 1.8074 -5.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 0.8035 -6.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 0.7038 -7.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 1.6099 -7.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2598 2.6113 -6.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2399 3.5041 -7.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8983 3.3483 -8.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9463 4.4201 -8.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1123 5.2339 -7.7157 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 1.8581 -4.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 0.1846 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 1.7263 2.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4336 1.6265 3.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 2.7277 1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 1.1860 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 0.0516 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2960 1.5300 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 -0.8546 -2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9957 -2.2261 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 -4.6388 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4887 -6.2694 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4765 -5.4875 -2.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 -3.0750 -2.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2377 -0.2203 1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2351 0.6224 2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3817 0.7875 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5292 0.1172 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5299 -0.7175 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3218 3.3578 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 3.6156 -1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 4.4775 -4.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 4.7310 -2.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 3.5371 -4.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 4.7305 -5.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 0.0942 -6.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6956 -0.0805 -8.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 1.5374 -8.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 2.3677 -8.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1685 3.4347 -9.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 0.8457 -3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 2.2949 -4.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 4.4706 -9.7059 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 43 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03915649 $$$$ ZINC03915688 -OEChem-08230709463D 70 74 0 1 0 0 0 0 0999 V2000 -4.6932 6.6366 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 7.5954 -0.1532 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 8.4677 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7852 7.6749 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0508 7.0141 -0.7064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2123 8.5659 1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5696 9.9149 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 10.7419 2.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 10.2361 2.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 8.8991 2.9326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3161 8.0610 1.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9291 6.6048 1.9463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9796 5.7824 2.6953 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9806 6.0086 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8818 6.0227 4.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 4.9484 4.7282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2512 4.8594 5.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 3.7705 6.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6749 2.7601 5.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0203 2.8493 4.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8299 3.9428 3.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6803 4.2728 2.5784 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6078 3.7006 2.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 3.9293 1.0509 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 2.1266 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2425 1.7090 -0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3249 0.2113 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8283 -0.4539 0.2695 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4693 1.6857 5.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1551 1.6612 6.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 0.4043 6.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -0.4980 5.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 -1.6422 5.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -1.8699 7.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -3.0235 7.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 -3.2080 8.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 -2.2657 9.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2008 -1.1359 9.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4405 -0.9107 8.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 0.1915 7.9119 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 -2.5370 10.7482 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.8789 5.6900 -0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 7.0288 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 6.4775 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2338 9.3621 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9259 7.9371 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5040 8.7531 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 10.3110 0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2999 11.7866 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 10.8880 3.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 8.5105 3.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 6.4769 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 6.2653 0.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4689 7.0112 4.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8637 5.9224 4.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3426 5.6457 6.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0968 3.7049 7.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0699 2.0635 3.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 1.8157 0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 1.6517 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8018 2.0199 -0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 2.1839 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 2.5312 6.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 1.6815 7.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3726 -0.2931 4.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7138 -2.3528 5.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 -3.7602 6.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5912 -4.0953 8.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1880 -0.4157 10.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1610 -0.3837 -1.7053 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 20 2 0 0 0 0 19 29 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 2 0 0 0 0 27 70 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 38 2 0 0 0 0 37 41 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03915688 $$$$ ZINC03915691 -OEChem-08230709463D 77 81 0 1 0 0 0 0 0999 V2000 -0.2345 8.1646 -2.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 8.7168 -1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7390 10.1110 -1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1528 8.8047 -2.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4326 7.8263 -0.6206 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 6.5394 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6768 6.1176 -2.0181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1474 5.6408 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 6.1221 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 5.2784 2.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9137 3.9576 2.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8456 3.4744 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 4.3091 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1891 2.0349 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9273 1.1773 0.8175 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4630 1.3351 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 1.5570 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2648 0.8157 -0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1604 -0.5247 0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.3106 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 -2.6743 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0353 -3.2657 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -2.4844 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 -1.1154 0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 -0.3004 0.6529 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9321 -0.4209 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 -0.8732 2.1310 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 -0.6184 3.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 -1.1845 4.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 -0.9729 5.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5159 -0.4254 5.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0289 -4.6094 0.7016 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1772 -5.3517 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9149 -6.8124 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 -7.2162 1.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -8.5359 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -9.4530 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -10.8252 1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2974 -11.6809 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 -11.2130 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 -9.8889 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7160 -8.9748 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9007 -7.6687 0.6568 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 -12.3360 0.8119 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 8.1020 -1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 8.8271 -3.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 7.1713 -2.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 10.5043 -0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4372 10.7735 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0631 10.0483 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 7.8114 -3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8510 9.4672 -3.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0515 9.1980 -2.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4814 8.1629 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9754 7.1529 1.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6564 5.6494 3.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 3.3012 3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4205 3.9318 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9302 1.6891 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5955 1.9506 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3688 1.3115 -1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 2.6248 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 -0.8509 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 -3.2806 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 -2.9449 0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7948 0.4482 3.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 -1.1286 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7471 -2.2512 4.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4910 -0.6744 5.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9395 -4.9900 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5247 -5.2233 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 -6.4865 1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6120 -8.8664 1.6637 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7239 -11.1993 1.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1520 -12.7359 1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7583 -9.5425 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8618 -1.3926 7.1377 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 6 1 0 0 0 0 5 54 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 56 1 0 0 0 0 11 12 2 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 58 1 0 0 0 0 14 15 1 0 0 0 0 14 59 1 0 0 0 0 14 60 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 61 1 0 0 0 0 17 62 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 63 1 0 0 0 0 21 22 1 0 0 0 0 21 64 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 2 0 0 0 0 30 77 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 43 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 72 1 0 0 0 0 36 37 1 0 0 0 0 36 73 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 74 1 0 0 0 0 39 40 1 0 0 0 0 39 75 1 0 0 0 0 40 41 2 0 0 0 0 40 44 1 0 0 0 0 41 42 1 0 0 0 0 41 76 1 0 0 0 0 42 43 1 0 0 0 0 M CHG 1 77 -1 M END > ZINC03915691 $$$$ ZINC03916367 -OEChem-08230709463D 75 78 0 0 0 0 0 0 0999 V2000 -3.8434 2.1575 -12.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 2.9921 -12.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 2.5417 -10.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 3.3013 -10.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 2.8415 -9.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 1.6253 -8.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 0.8637 -9.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 1.3218 -10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 1.1261 -7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 1.6195 -6.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 1.1126 -4.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 1.6061 -3.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 1.0992 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 1.1059 2.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 1.4569 3.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 2.2435 3.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 2.5758 4.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 2.1207 6.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 1.3790 5.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 1.0283 4.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 0.1916 4.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 -0.2230 5.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 -1.0551 5.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -1.3734 4.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 2.4830 7.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 1.2187 8.0133 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 1.7790 9.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 2.9678 10.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5923 3.4247 11.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 2.6942 12.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9396 3.1380 13.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8485 2.3800 14.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3364 1.2037 13.4893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9470 0.7920 12.3067 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0600 1.4870 11.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6486 1.0399 10.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 2.0097 -11.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 2.6334 -13.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 1.1928 -12.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 4.2512 -10.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 3.4326 -8.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -0.0881 -8.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 0.7286 -10.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 1.5034 -7.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 0.0362 -7.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 1.2422 -6.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 2.7094 -6.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 1.4899 -4.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 0.0228 -4.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 1.2288 -3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 2.6960 -3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 1.4765 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 0.0093 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 2.5866 2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0604 3.1851 5.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -0.0910 3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.0595 6.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 2.5377 8.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 3.4501 7.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 3.5301 9.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1812 4.3447 11.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5515 4.0532 13.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1885 2.6935 15.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0540 0.6147 14.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0464 0.1224 9.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -1.4696 6.9630 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 57 1 0 0 0 0 14 58 1 0 0 0 0 15 16 1 0 0 0 0 15 59 1 0 0 0 0 15 60 1 0 0 0 0 16 17 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 63 1 0 0 0 0 20 21 1 0 0 0 0 20 64 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 26 27 2 0 0 0 0 26 75 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 29 30 1 0 0 0 0 30 39 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 71 1 0 0 0 0 35 36 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 73 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 74 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03916367 $$$$ ZINC03916370 -OEChem-08230709463D 76 79 0 1 0 0 0 0 0999 V2000 -3.8434 2.1575 -12.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8087 2.9921 -12.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1511 2.5417 -10.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1352 3.3013 -10.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 2.8415 -9.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8131 1.6253 -8.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 0.8637 -9.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 1.3218 -10.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0843 1.1261 -7.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 1.6195 -6.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 1.1126 -4.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7766 1.6061 -3.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0366 1.0992 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 1.5792 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 1.1059 2.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5467 1.4569 3.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 2.2435 3.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 2.5758 4.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5104 2.1207 6.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 1.3790 5.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 1.0283 4.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 0.1916 4.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8724 -0.2230 5.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0736 -1.0551 5.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 -1.3734 4.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0365 2.4830 7.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 1.2187 8.0133 S 0 0 2 0 0 0 0 0 0 0 0 0 -4.3937 1.2944 7.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 1.7790 9.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8403 2.6189 9.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2649 3.0683 10.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5790 2.6810 12.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9862 3.1233 13.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 2.7057 14.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1734 1.8654 14.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7973 1.4551 13.0819 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4531 1.8272 11.9779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 1.3799 10.7079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2854 2.6334 -13.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 1.1928 -12.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6110 2.0097 -11.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 4.2512 -10.8249 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 3.4326 -8.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0855 -0.0881 -8.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2855 0.7286 -10.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9383 1.5034 -7.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0695 0.0362 -7.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 1.2422 -6.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8152 2.7094 -6.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 1.4899 -4.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0456 0.0228 -4.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 1.2288 -3.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 2.6960 -3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9860 1.4765 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 0.0093 -2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 1.2154 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7675 2.6825 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 2.6691 1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7514 1.2020 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 2.5866 2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 3.1845 5.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6871 -0.0910 3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 0.0595 6.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 2.5377 8.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 3.4501 7.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3687 2.9169 8.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1245 3.7186 10.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8398 3.7750 13.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5574 3.0263 15.4310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 1.5431 15.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1951 0.7251 10.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6689 -1.4696 6.9630 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 14 58 1 0 0 0 0 14 59 1 0 0 0 0 15 16 1 0 0 0 0 15 60 1 0 0 0 0 15 61 1 0 0 0 0 16 17 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 64 1 0 0 0 0 20 21 1 0 0 0 0 20 65 1 0 0 0 0 21 22 2 0 0 0 0 21 28 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 66 1 0 0 0 0 25 26 1 0 0 0 0 25 67 1 0 0 0 0 26 27 2 0 0 0 0 26 76 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 33 71 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 72 1 0 0 0 0 36 37 1 0 0 0 0 36 73 1 0 0 0 0 37 38 2 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03916370 $$$$ ZINC03916937 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 11.4890 -1.6721 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5422 -0.4730 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1656 -0.9412 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4145 0.1587 2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0362 -0.4194 3.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9195 0.1602 4.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1810 1.3182 4.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5637 1.8991 3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6762 1.3164 2.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9988 1.9468 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4991 1.6481 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 2.3524 0.0394 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0323 3.4170 0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3100 2.1601 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7758 0.8834 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4091 0.6970 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 1.7843 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 3.0762 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4818 3.2569 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 4.2430 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 4.0659 0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 5.2324 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 5.0243 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2127 6.1181 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 7.3727 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2379 7.5540 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5178 6.4422 0.7527 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1951 8.9420 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 9.9155 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 9.0267 1.0812 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3783 1.6471 -1.5287 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5837 2.6774 -2.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 2.1848 -4.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0124 3.0211 -4.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5438 3.0161 -5.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 0.6654 -4.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6585 0.0943 -4.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 0.8336 -4.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0646 0.4853 -0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1291 -2.3690 1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5243 -2.1729 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4882 -1.3287 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5438 -0.0741 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2788 -1.5475 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6935 -1.5358 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6134 -1.3238 3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4055 -0.2912 5.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0901 1.7713 5.6604 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9905 2.8061 3.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4208 1.5372 0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1554 3.0253 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0877 2.0090 2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3401 0.5725 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4289 0.0283 0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9992 -0.3022 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5020 1.6373 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 4.2527 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 5.2404 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 3.0685 0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 4.0251 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 6.0006 1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 9.1873 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 10.9832 1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5008 2.6114 -2.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8985 3.7134 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3931 3.9223 -4.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7233 2.4890 -5.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2887 2.4806 -6.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 3.9140 -5.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4452 0.4254 -5.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6915 0.2362 -3.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9373 0.8264 0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4773 -1.2357 -4.2197 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 39 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 38 2 0 0 0 0 37 73 1 0 0 0 0 39 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03916937 $$$$ ZINC03917079 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 13.4093 -7.3214 8.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2178 -5.8554 8.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3038 -5.0002 8.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1281 -3.6554 7.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8666 -3.1659 7.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7799 -4.0203 7.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9562 -5.3658 7.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6428 -1.4518 7.1781 S 0 0 0 0 0 0 0 0 0 0 0 0 13.7292 -0.7706 7.7904 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2873 -1.1512 7.4807 O 0 0 0 0 0 0 0 0 0 0 0 0 12.8187 -1.2508 5.5438 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9350 -1.8144 4.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0087 -2.4705 5.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0919 -1.6352 3.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1604 -0.8786 2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3169 -0.7063 1.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4076 -1.2864 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3323 -2.0468 1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1777 -2.2192 2.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6269 -2.4759 -0.1079 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2654 -1.9915 -1.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3037 -1.2917 -0.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8331 -2.2272 -2.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4188 -3.3045 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7984 -4.7478 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8277 -5.2769 -1.5872 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1814 -6.5992 -1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4958 -7.3963 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4668 -6.8685 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1179 -5.5434 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0818 -4.8795 2.3788 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.8762 -8.8392 -0.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7031 -9.6536 -0.8525 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8723 -10.9910 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7763 -11.8406 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9508 -13.1997 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2165 -13.7133 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3104 -12.8685 -1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1412 -11.5088 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3015 -7.4960 9.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6598 -7.9002 7.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4050 -7.6284 8.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2894 -5.3827 8.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9766 -2.9872 7.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7937 -3.6371 7.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1078 -6.0340 7.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5578 -0.7274 5.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8652 -0.4290 3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1436 -0.1219 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3537 -2.8021 2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2264 -1.3876 -2.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7133 -2.3200 -3.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2470 -3.1446 -2.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7538 -2.9838 -0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9103 -3.1977 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5786 -4.6558 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2085 -7.0109 -2.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7160 -7.4902 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5693 -9.1499 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3531 -8.9511 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -11.4400 -0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0980 -13.8616 -1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3514 -14.7765 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2981 -13.2722 -1.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9959 -10.8493 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03917079 $$$$ ZINC03917084 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 6.4571 2.2115 -2.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9445 3.6009 -2.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0769 4.2308 -3.4263 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5085 5.4581 -3.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 6.5233 -4.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 7.6631 -3.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 7.7824 -2.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3372 6.7314 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 5.5708 -2.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2748 4.3767 -1.4025 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 4.0167 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6555 3.2127 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7088 1.8366 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 1.0941 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3124 1.7342 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 3.1242 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 3.8544 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 5.5813 0.2888 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 0.9470 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 1.5655 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3644 0.7789 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3176 -0.6103 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 -1.3404 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 -0.6993 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7611 0.6767 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 1.4193 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5206 9.0240 -2.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 9.1288 -1.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3964 10.0414 -3.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6243 11.4343 -2.5703 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 12.3118 -3.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 11.0416 -1.9706 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5920 12.1757 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 11.8578 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 12.4305 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 13.3404 0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3498 13.6610 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5882 13.0773 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9257 13.9615 1.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 13.6549 3.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6895 1.4822 -2.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 2.0268 -2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7026 2.1207 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7714 6.4412 -5.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6300 8.4815 -4.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 6.8217 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 4.9236 0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 3.4236 0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 1.3428 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5903 0.0203 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3142 3.6259 0.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 -0.1270 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1574 2.6396 0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 -1.1115 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 -2.4146 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6200 -1.2757 0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 1.1702 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6429 2.4931 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 9.9578 -3.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5663 11.1568 0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9188 12.1779 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1277 14.3642 -0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7704 13.3246 -2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7044 14.6652 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2921 14.1088 3.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9197 12.9512 3.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC03917084 $$$$ ZINC03917892 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 -4.7195 6.9495 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3460 6.9142 1.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 5.9286 2.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 5.8932 3.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9977 4.8366 4.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 4.9995 5.9546 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2515 3.8459 6.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7209 2.9296 5.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 3.5574 4.5773 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0470 2.9882 3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6217 1.8400 2.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1104 1.2818 1.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0273 1.8658 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5507 3.0063 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 3.5720 2.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 1.2546 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 1.8584 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 1.2695 -2.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 1.6958 -3.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 2.5369 -3.7681 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2868 1.1896 -4.9295 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4238 1.6350 -6.3575 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 0.9851 -7.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 1.4635 -6.1853 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1492 3.3637 -6.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 4.2382 -6.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 5.5948 -6.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2814 6.0770 -6.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3521 5.2033 -6.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1373 3.8456 -6.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 2.7473 -6.7264 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 3.6177 8.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 2.3677 8.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 2.1625 9.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 3.1917 10.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 4.4329 10.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1370 4.6510 8.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6976 7.6517 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 5.9548 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4705 7.2673 1.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0967 7.9089 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5949 6.5964 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6260 4.9338 2.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1278 6.2464 3.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 6.8654 4.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 5.6601 2.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 1.9044 6.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4676 1.3835 3.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5570 0.3886 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3993 3.4576 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 4.4650 3.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3655 0.1769 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 1.4600 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 1.6530 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 2.9361 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 0.5643 -4.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2246 3.8616 -6.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8407 6.2779 -6.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 7.1367 -7.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 5.5800 -7.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 1.5624 8.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5365 1.1953 10.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4905 3.0256 11.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8757 5.2328 10.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 5.6205 8.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > ZINC03917892 $$$$ ZINC03917897 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 0.2974 3.3660 3.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1850 3.1389 4.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 2.6445 5.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 2.0916 3.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 4.4338 3.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 5.0488 4.8346 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 6.1709 4.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7959 6.2508 3.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0223 5.1525 2.7519 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4326 4.8266 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9010 3.7429 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 3.4245 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 4.1842 -0.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2024 5.2608 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 5.5872 1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 3.8345 -2.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3606 4.5779 -3.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 4.2410 -4.6251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 4.8158 -5.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 5.5782 -5.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2457 4.5456 -6.9384 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4768 5.1483 -8.3011 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3361 4.7567 -9.3988 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8542 4.8097 -8.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3833 6.9053 -8.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 7.6531 -8.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 9.0312 -7.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2367 9.6630 -8.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9186 8.9167 -8.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 7.5368 -8.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2968 6.5987 -8.4367 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.9979 7.1456 5.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 8.2725 4.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 9.1734 5.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5699 8.9650 6.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 7.8510 7.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2909 6.9407 6.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 4.0500 4.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 2.4144 3.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4028 3.7956 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 2.4827 5.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 1.7079 5.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 3.3906 6.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 2.2287 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 1.0938 3.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 2.2061 3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 7.0299 2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 3.1492 1.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 2.5816 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0243 5.8497 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 6.4306 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2864 2.7601 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 4.1264 -2.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4108 4.2860 -3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 5.6524 -3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 3.9981 -7.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4987 7.1604 -8.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 9.6149 -7.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1801 10.7400 -8.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 9.4103 -8.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 8.4383 3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 10.0451 4.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1834 9.6746 6.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3023 7.6934 8.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 6.0711 6.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > ZINC03917897 $$$$ ZINC03919169 -OEChem-08230709463D 69 75 0 0 0 0 0 0 0999 V2000 3.2234 9.2381 -2.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6405 8.7648 -0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1067 9.1274 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5496 8.5634 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3702 9.1400 1.9141 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8878 8.3754 2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4212 7.2380 2.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1849 7.3895 0.9224 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5624 6.4487 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9643 6.7499 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 6.2145 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3304 6.4864 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5401 7.3026 -1.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4479 7.8440 -2.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1663 7.5604 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9189 7.5984 -1.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8758 8.0452 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1586 8.3200 -1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5048 8.1487 -2.7584 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5683 7.7123 -3.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2680 7.4299 -3.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2624 6.9557 -4.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2189 6.3053 -6.0497 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4081 6.2759 -5.0482 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0060 6.6544 -3.9766 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0672 6.1579 2.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2942 6.2016 4.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 8.6800 4.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3735 7.7803 5.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3613 8.0357 6.6037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8212 7.0942 7.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8153 7.3534 8.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 8.5407 9.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8710 9.4762 8.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 9.2419 7.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 10.2297 6.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4621 9.9448 4.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9921 10.8821 3.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 12.0531 4.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5082 12.3295 5.7553 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9915 11.4355 6.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 8.9798 -2.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 10.3189 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8475 8.7528 -2.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 7.6839 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 9.2500 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2156 10.2119 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 8.7092 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8731 6.5490 -0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5184 5.4305 0.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8806 5.5821 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1727 6.0676 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6045 8.4808 -2.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3193 7.9759 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6144 8.1765 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8982 8.6661 -0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5126 8.3623 -3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8437 7.5852 -4.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3605 5.2914 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 6.8524 4.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 6.1672 7.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3990 6.6265 9.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3237 8.7251 10.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2745 10.3951 8.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9981 10.6786 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9219 12.7734 3.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9218 13.2617 6.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9961 11.6603 7.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4339 6.7500 -5.5448 N 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 22 25 2 0 0 0 0 22 69 1 0 0 0 0 23 24 2 0 0 0 0 23 69 1 0 0 0 0 24 25 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 36 41 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 41 2 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03919169 $$$$ ZINC03919998 -OEChem-08230709463D 77 82 0 1 0 0 0 0 0999 V2000 5.3830 -1.2825 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5560 -0.1640 1.1744 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -0.4153 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 -1.7097 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 -1.9633 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 -0.9277 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 0.3661 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3750 0.6272 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 1.8994 0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 2.9341 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 3.1978 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 4.6892 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 5.4372 -2.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 6.8081 -2.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 7.4366 -1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 6.6923 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 5.3175 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 4.2913 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 -1.2098 0.2439 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4461 -0.2683 0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 -2.0181 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 -1.1833 2.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 -1.2092 3.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3322 -0.4268 4.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 0.3299 4.9409 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4391 0.3758 4.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 -0.3755 3.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0532 -1.9973 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -3.3014 -1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 -4.0278 -2.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3272 -3.4434 -3.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7789 -2.1314 -3.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6406 -1.4125 -2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4651 -4.1732 -4.5583 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -4.4384 -5.5259 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8459 -4.9562 -4.6518 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 -5.2199 -6.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3360 -2.7928 -6.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -2.9262 -7.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7739 -2.8958 -6.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8067 -3.0234 -7.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5278 -3.1704 -8.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -3.1951 -9.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -3.0732 -8.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4076 -0.9440 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0147 -1.7522 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3576 -2.0043 0.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4209 -2.5206 1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0359 -2.9726 0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3621 1.1727 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9373 2.6855 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5867 2.9109 -1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 2.6504 -1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 4.9469 -3.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 7.3886 -3.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1369 8.5086 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0829 7.1840 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 4.4905 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5060 4.2985 0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 -2.2982 1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8751 -2.9178 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5195 -1.8303 3.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 -0.4382 5.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 1.0076 4.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 -0.3341 2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 -3.7535 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 -5.0476 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 -1.6740 -4.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 -0.3923 -2.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3325 -4.5246 -4.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 -2.3140 -6.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6653 -2.1863 -5.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -2.7764 -5.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8315 -3.0045 -7.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 -3.2664 -9.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 -3.3100 -10.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -3.0925 -8.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 49 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 15 16 2 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 44 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 73 1 0 0 0 0 41 42 1 0 0 0 0 41 74 1 0 0 0 0 42 43 2 0 0 0 0 42 75 1 0 0 0 0 43 44 1 0 0 0 0 43 76 1 0 0 0 0 44 77 1 0 0 0 0 M END > ZINC03919998 $$$$ ZINC03921996 -OEChem-08230709463D 65 68 0 1 0 0 0 0 0999 V2000 8.1135 7.2626 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3513 6.8238 2.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1179 7.1547 3.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3558 6.7160 4.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1037 6.9451 5.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 8.0558 6.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6320 7.9011 6.6409 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1982 6.6738 6.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 6.0264 5.7011 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 4.6347 5.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6535 3.7383 6.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 3.1852 7.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 2.3632 8.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7141 2.0928 8.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5428 2.6536 7.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0100 3.4708 6.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2351 1.2844 9.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6538 1.1132 9.2299 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1335 2.0487 8.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1081 0.7201 10.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3566 -0.1663 11.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7756 -0.5303 12.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9415 -0.0009 13.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6903 0.8896 12.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2735 1.2502 11.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0323 0.0324 8.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1751 -0.5332 7.6137 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 5.9916 7.1100 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0550 7.4316 7.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 7.0733 8.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 7.2583 7.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 6.9256 8.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6669 6.4168 9.8277 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 6.2363 10.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7208 6.5650 9.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 6.0649 10.4633 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9751 5.6162 11.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 6.2239 9.8541 O 0 5 0 0 0 0 0 0 0 0 0 0 7.9315 8.3369 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9921 7.0268 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2473 6.7366 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2175 7.3498 2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5332 5.7495 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2518 6.6288 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 8.2291 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1739 7.2968 5.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6127 5.6569 4.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 4.5323 4.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0415 4.3499 5.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 3.3956 7.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 1.9316 8.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6030 2.4483 7.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 3.9046 5.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4438 -0.5771 10.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1908 -1.2262 13.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2675 -0.2832 14.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6011 1.3032 12.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8585 1.9459 10.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7660 7.7389 8.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 8.2505 7.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 7.6596 6.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 7.0662 8.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 5.8388 11.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 6.4242 10.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3218 -0.3019 8.0849 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 26 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 65 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 3 36 1 38 -1 65 -1 M END > ZINC03921996 $$$$ ZINC03921998 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 -4.4445 -1.4454 -2.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9717 -2.8174 -2.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5708 -3.0970 -2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0980 -4.4690 -2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6765 -4.6967 -2.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 -5.1913 -3.6805 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9872 -5.2535 -3.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -4.7931 -2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 -4.4203 -1.8164 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5248 -3.8489 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6121 -4.9609 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8478 -5.4382 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9305 -6.4574 1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7723 -7.0021 2.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 -6.5254 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -5.5024 1.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -8.0049 3.3182 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3791 -8.6003 3.7355 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0685 -8.6393 2.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1168 -9.9977 4.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 -10.3361 4.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 -11.6166 5.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 -12.5623 5.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 -12.2266 4.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1258 -10.9436 4.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 -10.5213 3.5938 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 -7.7768 4.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4224 -6.7821 5.2335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 -4.6773 -2.2117 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 -5.3485 -3.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 -5.3471 -3.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1599 -4.2473 -4.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5369 -4.2412 -3.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1944 -5.3444 -3.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4664 -6.4488 -2.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 -6.4477 -3.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5494 -5.3429 -3.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2336 -4.1718 -3.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4718 -1.4346 -3.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4425 -1.2462 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7561 -0.6779 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 -3.5848 -2.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9444 -2.8282 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8824 -2.3295 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.0862 -3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -5.2437 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 -4.5069 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3679 -3.2532 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -3.2152 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -5.0135 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 -6.8301 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3696 -6.9508 2.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5077 -5.1283 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9228 -9.5990 4.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -11.8796 5.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 -13.5637 5.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -12.9656 4.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 -6.3693 -3.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -4.7331 -4.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6478 -3.3906 -4.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1014 -3.3802 -4.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9760 -7.3089 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -7.3071 -2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8944 -3.3096 -3.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3068 -4.3019 -3.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0214 -4.0107 -4.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -8.1484 5.3935 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 67 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03921998 $$$$ ZINC03922006 -OEChem-08230709463D 80 83 0 1 0 0 0 0 0999 V2000 -7.6636 8.9519 -7.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4966 8.5354 -5.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0746 9.2763 -4.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8944 8.8553 -3.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1776 7.7625 -3.0222 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6405 7.0805 -4.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 7.4585 -5.2795 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9149 5.9701 -3.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 5.6075 -2.3704 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8106 6.5054 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9072 4.6886 -1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8003 4.4617 -2.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 4.8921 -2.1614 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3143 3.7470 -3.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3596 2.6741 -2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 1.4610 -3.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1603 0.4043 -3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 -0.5575 -2.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8453 -1.5236 -2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0488 -1.5346 -2.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3080 -0.5763 -3.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3638 0.3933 -4.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3128 5.8684 -2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 6.0325 -3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 6.9313 -3.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 7.6590 -2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 7.4914 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8269 6.5958 -1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 4.3675 -0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 3.6760 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 3.1604 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 2.4312 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 1.0741 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 0.3997 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 1.0860 1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 2.4531 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 3.1219 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 3.1310 2.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 4.5323 2.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 0.4252 2.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5924 -0.9771 1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4425 9.5513 -2.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2105 9.0536 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8528 9.6246 -7.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6402 8.0691 -7.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6184 9.4633 -7.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6527 10.1609 -4.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 4.1293 -4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 3.3131 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2697 2.3719 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3571 3.0762 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2207 1.7632 -4.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 1.0589 -3.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 -0.5516 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6430 -2.2722 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7868 -2.2917 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2483 -0.5848 -4.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5663 1.1420 -4.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 5.4610 -4.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 7.0625 -4.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 8.3587 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 8.0599 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 6.4646 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 4.3570 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 2.8350 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 2.4794 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 4.0014 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 0.5389 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 -0.6613 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 4.1830 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 4.9500 3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 5.0240 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 4.6916 3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 -1.4768 2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 -1.1438 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -1.3802 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7030 9.7019 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6126 8.0440 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1388 9.0354 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9203 4.1223 -0.7621 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 80 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 27 2 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 35 36 2 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 41 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 43 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 43 79 1 0 0 0 0 M CHG 1 80 -1 M END > ZINC03922006 $$$$ ZINC03922007 -OEChem-08230709463D 77 80 0 1 0 0 0 0 0999 V2000 -7.6636 8.9519 -7.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4966 8.5354 -5.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0746 9.2763 -4.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8944 8.8553 -3.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1776 7.7625 -3.0222 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6405 7.0805 -4.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 7.4585 -5.2795 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9149 5.9701 -3.7459 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 5.6075 -2.3704 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8106 6.5054 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9072 4.6886 -1.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8003 4.4617 -2.7606 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 4.8921 -2.1614 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3143 3.7470 -3.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3596 2.6741 -2.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1308 1.4610 -3.7597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1603 0.4043 -3.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8988 -0.5575 -2.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8453 -1.5236 -2.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0488 -1.5346 -2.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3080 -0.5763 -3.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3638 0.3933 -4.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3128 5.8684 -2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 6.0325 -3.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 6.9313 -3.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 7.6590 -2.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7906 7.4914 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8269 6.5958 -1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3858 4.3675 -0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1718 3.6760 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 3.1604 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 2.4312 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8417 1.0741 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 0.3997 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 1.0860 1.8028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3113 2.4531 2.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 3.1219 1.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 3.1310 2.5642 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1964 4.5323 2.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5636 0.4252 2.0867 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4425 9.5513 -2.2318 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2105 9.0536 -0.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8528 9.6246 -7.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6402 8.0691 -7.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6184 9.4633 -7.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6527 10.1609 -4.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 4.1293 -4.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3167 3.3131 -3.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2697 2.3719 -1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3571 3.0762 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2207 1.7632 -4.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 1.0589 -3.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9568 -0.5516 -1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6430 -2.2722 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7868 -2.2917 -2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2483 -0.5848 -4.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5663 1.1420 -4.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 5.4610 -4.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 7.0625 -4.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 8.3587 -2.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4112 8.0599 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2572 6.4646 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3283 4.3570 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0541 2.8350 -1.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 2.4794 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 4.0014 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6817 0.5389 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 -0.6613 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9454 4.1830 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 4.9500 3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 5.0240 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 4.6916 3.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 0.3993 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7030 9.7019 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6126 8.0440 -0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1388 9.0354 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9203 4.1223 -0.7621 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 77 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 36 2 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 41 42 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 M CHG 1 77 -1 M END > ZINC03922007 $$$$ ZINC03922009 -OEChem-08230709463D 72 75 0 1 0 0 0 0 0999 V2000 0.4496 4.9630 -4.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 3.5386 -4.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 3.5515 -3.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 2.1271 -2.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 2.1224 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 2.3885 -1.3954 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 2.2869 -0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 1.9525 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 1.8403 -0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 1.4853 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -0.0138 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -0.7535 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 -2.1277 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 -2.7657 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 -2.0214 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 -0.6466 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -2.7111 -2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -2.9231 -2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -3.6233 -3.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 -4.1177 -0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 -4.8087 0.9823 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0279 -4.1954 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -6.1144 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -6.8709 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 -8.0707 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -8.5097 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -7.7506 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -6.5529 2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 -5.0794 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -4.7178 0.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 1.6978 2.2534 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8418 2.0251 2.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 1.8621 4.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 2.9466 5.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8735 2.7964 6.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1967 1.5629 6.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 0.4791 6.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2900 0.6293 4.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3404 1.3750 8.7069 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 5.5975 -5.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 4.9537 -5.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 5.3525 -4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 3.1491 -5.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 2.9041 -4.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 3.9410 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 4.1860 -3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 1.7680 -3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 1.4749 -2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 1.9301 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 1.8605 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -0.2564 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -2.7050 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 -0.0663 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -2.0939 -3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -3.6763 -2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -3.5404 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 -1.9580 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 -3.7744 -3.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 -3.0061 -4.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -4.5885 -4.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -6.5261 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 -8.6639 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -9.4458 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 -8.0936 2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -5.9599 2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 1.3219 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 3.0434 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5164 3.9105 4.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7108 3.6428 7.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -0.4841 6.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 -0.2167 4.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 -5.7224 2.3726 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 2 0 0 0 0 29 72 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03922009 $$$$ ZINC03922013 -OEChem-08230709463D 76 79 0 1 0 0 0 0 0999 V2000 0.4496 4.9630 -4.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 3.5386 -4.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7001 3.5515 -3.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 2.1271 -2.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 2.1224 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0960 2.3885 -1.3954 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 2.2869 -0.1412 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 1.9525 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 1.8403 -0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8692 1.4853 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7180 -0.0138 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9412 -0.7535 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8037 -2.1277 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4408 -2.7657 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2169 -2.0214 -1.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3508 -0.6466 -1.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1779 -2.7111 -2.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6930 -2.9231 -2.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -3.6233 -3.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 -4.1177 -0.2614 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 -4.8087 0.9823 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0279 -4.1954 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 -6.1144 0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -6.8709 -0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 -8.0707 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6858 -8.5097 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7231 -7.7506 1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 -6.5529 2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 -5.0794 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 -4.7178 0.4617 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 1.6978 2.2534 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8418 2.0251 2.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 1.8621 4.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 2.9474 5.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8728 2.7993 6.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 1.5628 6.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4055 0.4766 6.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 0.6287 4.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3093 1.4156 8.3347 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0808 2.5769 9.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 5.3525 -4.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 5.5975 -5.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 4.9537 -5.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 3.1491 -5.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 2.9041 -4.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0807 3.9410 -2.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 4.1860 -3.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8298 1.7680 -3.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2717 1.4749 -2.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 1.9301 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 1.8605 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2237 -0.2564 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 -2.7050 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 -0.0663 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 -2.0939 -3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -3.6763 -2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9841 -3.5404 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 -1.9580 -2.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1733 -3.7744 -3.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8027 -3.0061 -4.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 -4.5885 -4.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -6.5261 -1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9321 -8.6639 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 -9.4458 0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2890 -8.0936 2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -5.9599 2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5082 1.3219 2.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1134 3.0434 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 3.9108 4.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7099 3.6463 7.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6582 -0.4869 6.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4521 -0.2166 4.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7979 3.3519 8.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 2.9427 8.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 2.3217 10.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2627 -5.7224 2.3726 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 26 27 2 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 2 0 0 0 0 29 76 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03922013 $$$$ ZINC03922024 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 15.6284 -2.9083 -7.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5042 -2.0031 -6.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7590 -2.7045 -5.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6348 -1.7994 -5.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9008 -2.4902 -4.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1834 -2.4156 -2.7674 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3563 -3.1278 -2.0888 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -3.7003 -2.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8145 -3.3111 -4.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1358 -3.6935 -5.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0400 -2.7031 -5.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7637 -2.9185 -5.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7585 -2.0100 -5.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0281 -0.8845 -6.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 -0.6741 -6.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3118 -1.5837 -6.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 0.0332 -6.5313 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2880 1.1973 -7.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7843 0.7344 -8.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1801 1.1304 -9.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 -0.1682 -5.9766 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6189 -1.1470 -5.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 0.9035 -4.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 2.2224 -5.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 3.2061 -4.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 2.8695 -3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 1.5499 -2.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 0.5669 -3.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 -0.0940 -7.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 0.3306 -8.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1726 -4.7691 -2.4305 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4046 -4.7921 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3552 -5.6705 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1489 -5.1269 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1838 -5.9330 0.9695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4295 -7.2821 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6392 -7.8245 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6013 -7.0184 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 -8.2940 1.8795 Cl 0 0 0 0 0 0 0 0 0 0 0 0 16.3221 -3.1175 -6.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2046 -3.8436 -7.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1593 -2.4086 -8.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8104 -1.7939 -7.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9279 -1.0678 -6.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4527 -2.9137 -4.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3352 -3.6399 -6.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9410 -1.5902 -5.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0585 -0.8640 -4.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8539 -3.6994 -6.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7053 -4.6885 -5.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5537 -3.7962 -4.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7630 -2.1766 -5.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5230 0.2001 -7.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3086 -1.4209 -6.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 1.7768 -7.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0481 1.8187 -6.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 0.0762 -8.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 0.7987 -10.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 1.7886 -9.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 2.4849 -6.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 4.2371 -4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 3.6376 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 1.2870 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -0.4641 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3946 -5.1839 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3135 -3.7788 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9589 -4.0729 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2397 -5.5091 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 -8.8776 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 -7.4417 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -0.4997 -6.8662 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 2 0 0 0 0 29 71 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03922024 $$$$ ZINC03922028 -OEChem-08230709463D 75 78 0 1 0 0 0 0 0999 V2000 15.6284 -2.9083 -7.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5042 -2.0031 -6.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7590 -2.7045 -5.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6348 -1.7994 -5.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9008 -2.4902 -4.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1834 -2.4156 -2.7674 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3563 -3.1278 -2.0888 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 -3.7003 -2.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8145 -3.3111 -4.1650 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1358 -3.6935 -5.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0400 -2.7031 -5.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7637 -2.9185 -5.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7585 -2.0100 -5.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0281 -0.8845 -6.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 -0.6741 -6.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3118 -1.5837 -6.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0124 0.0332 -6.5313 N 0 0 3 0 0 0 0 0 0 0 0 0 6.2880 1.1973 -7.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7843 0.7344 -8.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1801 1.1304 -9.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6715 -0.1682 -5.9766 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6189 -1.1470 -5.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3834 0.9035 -4.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 2.2224 -5.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 3.2061 -4.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 2.8695 -3.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 1.5499 -2.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 0.5669 -3.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6531 -0.0940 -7.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 0.3306 -8.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1726 -4.7691 -2.4305 S 0 0 0 0 0 0 0 0 0 0 0 0 9.4046 -4.7921 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3552 -5.6705 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1490 -5.1258 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1831 -5.9300 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4286 -7.2829 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6419 -7.8258 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6023 -7.0185 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 -8.0751 1.7223 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -7.4480 2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1593 -2.4086 -8.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3221 -3.1175 -6.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2046 -3.8436 -7.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8104 -1.7939 -7.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9279 -1.0678 -6.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4527 -2.9137 -4.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3352 -3.6399 -6.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9410 -1.5902 -5.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0585 -0.8640 -4.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8539 -3.6994 -6.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7053 -4.6885 -5.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5537 -3.7962 -4.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7630 -2.1766 -5.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5230 0.2001 -7.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3086 -1.4209 -6.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3740 1.7768 -7.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0481 1.8187 -6.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6382 0.0762 -8.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5358 0.7987 -10.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3262 1.7886 -9.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1355 2.4849 -6.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 4.2371 -4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6491 3.6376 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1117 1.2870 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -0.4641 -3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3946 -5.1839 -0.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3135 -3.7788 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9601 -4.0717 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2394 -5.5049 1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8355 -8.8787 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5468 -7.4408 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5909 -8.1907 2.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 -6.6665 2.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7825 -7.0087 1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -0.4997 -6.8662 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 2 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 2 0 0 0 0 29 75 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03922028 $$$$ ZINC03922804 -OEChem-08230709463D 72 77 0 1 0 0 0 0 0999 V2000 -0.2487 0.6402 -2.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 1.0866 -1.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 1.0594 -0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2001 1.4990 0.6194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 2.7282 1.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 2.7723 2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6846 3.8118 2.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5584 3.5428 3.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9743 2.2287 4.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 1.1826 3.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 1.4504 2.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9602 0.6687 1.3820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0729 -0.7846 1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 -1.4574 2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 -1.7373 1.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 -2.3488 2.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9049 -2.6925 3.6349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 -2.4158 4.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 -1.7989 3.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 -3.2988 4.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 -3.5260 3.7916 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3648 -2.6962 3.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1806 -3.6306 4.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9060 -4.3013 6.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8749 -4.4010 7.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1154 -3.8223 6.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3883 -3.1471 5.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4208 -3.0511 4.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 -4.8080 3.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 -5.4603 2.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9233 1.9519 5.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7750 0.9556 5.2589 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4872 0.9973 6.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5018 0.1949 6.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0449 0.5010 8.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6006 1.6032 8.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6018 2.4091 8.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0374 2.1144 7.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0493 2.7008 6.3704 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 3.8998 6.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 5.2304 2.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6021 1.3158 -3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1093 -0.3728 -2.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 0.6596 -3.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9867 0.4109 -1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4939 2.0996 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 0.0464 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 1.7350 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9336 4.3491 4.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8154 0.1690 3.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0623 -1.1068 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 -1.0572 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4378 -1.4735 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1591 -2.5633 1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -2.6820 5.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 -1.5836 3.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9355 -4.7502 6.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6618 -4.9288 7.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8715 -3.8979 7.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3575 -2.6949 5.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6340 -2.5236 3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8549 -0.6655 6.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8283 -0.1209 8.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0404 1.8317 9.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2600 3.2656 8.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7489 4.7735 6.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2567 4.0200 7.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2621 3.7979 6.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 5.6979 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2560 5.7897 3.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 5.2295 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1764 -5.2253 2.3410 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 72 1 0 0 0 0 31 39 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03922804 $$$$ ZINC03923275 -OEChem-08230709463D 70 74 0 1 0 0 0 0 0999 V2000 5.2747 2.8727 -2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 3.0706 -2.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 1.7403 -3.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 1.2288 -4.4555 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 0.0249 -4.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 -0.9388 -5.3764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -2.0804 -4.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -2.2361 -3.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 -1.3166 -2.7359 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -0.2068 -3.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5880 0.8987 -2.3718 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4357 1.1238 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1360 1.8403 -0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 3.2226 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 3.8823 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 3.1572 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2134 1.7697 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0188 1.1145 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6649 0.8582 0.0653 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.4217 3.8042 0.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 5.2271 0.1642 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4346 5.5139 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 5.8482 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 5.3217 -2.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 5.8941 -3.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 6.9873 -3.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 7.5106 -2.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6283 6.9409 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 5.7102 0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 4.9143 1.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 7.0267 1.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9726 7.5575 2.1269 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8419 8.9689 2.2284 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1309 6.9367 1.5863 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 6.9146 3.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 5.6882 4.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1515 5.1814 5.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4525 5.9060 6.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9125 7.1350 5.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 7.6392 4.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4969 -3.4836 -3.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 -0.7376 -6.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 2.4432 -3.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7196 3.8349 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 2.1989 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 3.7444 -3.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2749 3.5001 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2877 -2.8462 -5.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2649 1.7314 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 0.1655 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 3.7871 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 4.9619 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 0.0350 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 4.4652 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9764 5.4855 -4.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 7.4329 -4.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 8.3648 -2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 7.3497 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0452 7.6632 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8648 5.1241 3.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5731 4.2211 5.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3280 5.5117 7.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 7.7011 6.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6491 8.5994 4.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2258 -4.2460 -2.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 -3.2544 -2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 -3.8527 -4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 -1.1508 -7.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8538 -1.2443 -7.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 0.3280 -7.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 29 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 39 2 0 0 0 0 38 62 1 0 0 0 0 39 40 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 M END > ZINC03923275 $$$$ ZINC03923606 -OEChem-08230709463D 73 77 0 0 0 0 0 0 0999 V2000 1.9245 -4.4429 7.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -4.8585 6.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -5.0775 5.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 -5.4930 3.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -5.7087 2.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4588 -6.8428 2.6425 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4356 -6.6856 1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -5.3558 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5886 -4.7624 2.0440 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0125 -3.3611 1.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1537 -3.2177 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -2.9488 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 -2.8160 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2502 -2.9538 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5062 -3.2307 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 -3.3549 1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3739 -2.8120 -1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 -3.6194 -2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4817 -3.4872 -3.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4739 -2.5521 -3.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4191 -1.7446 -2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 -1.8683 -1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3053 -0.8396 -0.0723 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8067 -1.6131 1.0092 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 -0.2542 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3808 0.3973 -0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1693 1.2963 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2402 1.1484 -2.0594 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0672 2.4624 -1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8509 3.3953 -2.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6928 4.4810 -2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7499 4.6459 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9699 3.7248 -0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1352 2.6350 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1762 -4.7159 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0463 -5.3449 -0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3238 -7.7328 1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 -8.6081 1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8248 -9.5776 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9842 -9.6902 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 -8.8285 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4890 -7.8511 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -3.5178 7.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 -5.2279 7.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6987 -4.2869 8.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1311 -5.7836 6.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2510 -4.0734 5.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9281 -4.1523 5.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 -5.8625 5.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 -6.4181 4.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8127 -4.7080 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3377 -3.0425 2.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -2.7408 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -2.8422 -0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 -2.6054 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5235 -3.3432 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 -3.5645 2.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6576 -4.3500 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5295 -4.1152 -4.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2945 -2.4525 -4.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1963 -1.0162 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1631 0.4748 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0261 3.2677 -3.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5265 5.2035 -3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4089 5.4949 -1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7969 3.8593 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3078 1.9169 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8661 -8.5245 3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 -10.2527 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6318 -10.4537 -0.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4462 -8.9213 -1.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 -7.1787 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 -3.4278 -0.1213 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 55 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 56 1 0 0 0 0 16 57 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 59 1 0 0 0 0 20 21 2 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 36 2 0 0 0 0 35 73 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 41 2 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03923606 $$$$ ZINC03923607 -OEChem-08230709463D 66 69 0 0 0 0 0 0 0999 V2000 2.0194 -0.1545 -2.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7587 0.4124 -1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5122 1.9191 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 2.4860 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 3.9450 0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 4.9340 -0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 6.0895 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 5.8113 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3604 4.4375 0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 3.6638 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 3.4697 1.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5300 2.3811 2.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 2.2010 3.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7476 3.1125 4.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 4.2044 3.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 4.3776 2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 2.9213 5.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9104 3.9288 6.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2815 3.7456 7.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 2.5646 8.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1204 1.5616 7.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7580 1.7363 5.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0650 0.4603 4.7908 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.7622 1.0636 3.7095 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -0.2327 4.6136 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1156 -0.6100 5.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3734 -0.2253 5.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7661 0.8754 5.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2754 -1.1419 6.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7958 -2.3608 6.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6415 -3.2092 7.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9652 -2.8591 7.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4484 -1.6549 7.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6118 -0.7948 6.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 6.7771 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 7.9660 -0.2576 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 7.4582 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 7.9865 1.0442 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 7.3602 -0.8954 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 8.2987 -0.9606 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1531 0.0310 -3.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 0.3295 -2.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1950 -1.2280 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 0.2268 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 -0.0717 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6458 2.1047 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 2.4032 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 2.3785 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4294 1.9421 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3907 4.2007 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 2.6918 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8703 1.6730 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 1.3531 4.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8915 4.9141 3.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2276 5.2238 1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 4.8510 6.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1008 4.5259 8.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1741 2.4254 9.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5920 0.6416 7.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8257 -1.5139 5.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7639 -2.6373 6.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2706 -4.1507 8.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6240 -3.5285 8.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4826 -1.3875 7.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9902 0.1449 6.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6304 6.3471 -0.1339 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 55 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 40 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03923607 $$$$ ZINC03923844 -OEChem-08230709463D 76 81 0 0 0 0 0 0 0999 V2000 -1.7156 6.1721 3.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8283 5.8051 2.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 5.5570 2.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1186 5.2208 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8698 5.1326 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6017 5.3856 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5796 5.7168 0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9615 6.0334 0.2304 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 7.2732 0.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0137 5.8083 -1.1716 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0400 4.8739 0.8590 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1077 3.5370 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3790 2.9679 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5410 1.6534 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 0.8822 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8525 1.4523 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 2.7856 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7852 0.3943 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0512 -0.6983 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 -0.4273 -0.7001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 -1.3847 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -1.8993 -2.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7673 -1.1377 -3.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7382 -1.6118 -4.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 -2.8429 -4.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8691 -3.6022 -3.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8935 -3.1304 -2.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1995 -2.5371 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -3.3819 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 -4.4361 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8921 -4.6518 1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9825 -3.8102 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 -2.7528 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2848 0.5107 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 0.2637 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 1.3323 1.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 1.1140 2.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0153 -0.1891 3.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -1.2659 2.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1529 -1.0352 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8564 -2.0812 0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 -3.3906 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6134 -0.4267 4.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8428 -1.5611 4.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 7.2477 3.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8556 5.6477 4.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 5.8864 2.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 5.6263 3.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 5.0274 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6674 4.8702 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4084 5.3210 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 5.1213 1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2444 3.5629 0.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 1.2212 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9918 3.2267 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -1.6504 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -0.8914 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 -0.1739 -3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2873 -1.0184 -5.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -3.2113 -5.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 -4.5638 -4.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 -3.7234 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -3.2160 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8963 -5.0939 0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7722 -5.4781 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 -3.9789 2.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9883 -2.0955 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 -0.2270 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5509 1.5111 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 2.3408 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9834 1.9506 3.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9153 -2.2760 2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2172 -3.4716 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5899 -3.5676 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8650 -4.1313 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9044 0.6147 5.2603 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 5 6 2 0 0 0 0 5 50 1 0 0 0 0 6 7 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 21 57 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 32 2 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 38 39 2 0 0 0 0 38 43 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 43 44 2 0 0 0 0 43 76 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03923844 $$$$ ZINC03924481 -OEChem-08230709463D 76 80 0 1 0 0 0 0 0999 V2000 3.7673 1.1145 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 1.7912 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0996 1.0895 -1.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0812 -0.3063 -1.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 -0.9825 -0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 -0.2686 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3638 -2.4891 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6201 -3.0175 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5565 -4.5442 0.4689 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6452 -4.8443 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 -5.1179 -0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6171 -4.8699 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6188 -5.3948 -3.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5592 -6.1694 -3.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4930 -6.4200 -2.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 -5.8957 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -7.1813 -3.0565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5162 -7.6917 -4.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 -8.5058 -4.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -8.6482 -3.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1868 -9.3773 -3.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0462 -9.9772 -5.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0833 -10.7470 -5.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -11.3112 -6.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 -11.1350 -7.7033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9316 -10.3952 -7.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 -9.7969 -6.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 -9.0656 -5.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3408 -11.8709 -9.2671 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 -5.1645 1.3767 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7281 -4.5916 3.0763 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9438 -4.9470 3.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7184 -4.4710 5.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6909 -3.9055 5.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7821 -1.0649 -2.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1830 -1.9026 -3.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0853 -0.8275 -2.6329 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8183 -1.6337 -3.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 -2.2035 -2.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8897 -1.0587 -2.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0567 -0.3482 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7999 0.2426 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 1.6687 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4566 2.8711 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6262 1.6188 -2.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 -0.7907 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 -2.8299 0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3311 -2.8617 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5019 -2.7188 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6788 -2.6050 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4465 -4.2650 -1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4492 -5.1994 -3.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5614 -6.5798 -4.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 -6.0928 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5772 -6.8618 -5.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 -8.3219 -4.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4565 -8.1785 -2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 -9.4947 -3.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8684 -10.8907 -4.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 -11.9026 -7.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7017 -10.2689 -8.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 -3.5108 3.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 -5.0747 3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0856 -6.0278 3.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8311 -4.4638 3.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1044 -1.0069 -4.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1859 -2.4510 -3.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6771 -2.7237 -3.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7859 -2.9007 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7969 -1.4589 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1575 -0.3490 -3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7678 -1.0629 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6459 0.4521 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0845 1.0224 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1553 0.6633 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6592 -4.6753 6.2819 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 76 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 42 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03924481 $$$$ ZINC03924482 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 -1.7856 5.5234 -1.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 6.2018 -1.0402 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 6.9195 -1.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7279 6.1656 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5431 5.4830 0.8961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 6.9564 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 8.3168 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 9.0488 1.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 8.4376 2.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 7.0910 2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 6.3460 2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 4.8779 2.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 4.0575 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 2.5669 1.6208 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7661 2.3660 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 1.7630 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 1.8543 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 1.1173 -1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9285 0.2889 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1165 0.1977 0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 0.9389 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1884 -0.7049 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 0.0774 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -0.8251 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7592 -0.9781 0.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7443 -1.7872 1.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5102 -2.4564 2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4736 -3.3099 3.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2100 -3.9395 4.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9946 -3.7483 4.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0383 -2.9280 4.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2744 -2.2606 3.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3540 -1.4497 2.7081 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6959 -4.5693 6.4714 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 2.1018 1.3855 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 0.3693 1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 -0.1555 1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 -1.5948 2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 -2.1445 2.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6138 6.2128 -1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 5.1918 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 4.6608 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 7.2727 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8073 6.2490 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 7.7708 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 8.7951 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 10.1015 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8397 9.0153 3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 6.6210 3.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1921 4.6173 2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2413 4.6612 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 4.3181 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 4.2742 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 2.5016 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 1.1888 -2.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5498 -0.2867 -1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 0.8710 2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8842 -1.0700 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3356 -1.5499 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8009 0.4426 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 0.9225 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9049 -0.4535 -0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6749 -1.9141 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4183 -3.4661 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9518 -4.5953 4.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1020 -2.7912 4.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 -0.2270 1.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0252 0.2983 2.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4331 0.4408 2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 -0.0845 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9780 -2.2662 2.1698 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 39 2 0 0 0 0 38 71 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03924482 $$$$ ZINC03925064 -OEChem-08230709463D 75 80 0 0 0 0 0 0 0999 V2000 9.3025 4.6802 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6971 4.8305 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2787 3.7174 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4659 2.4539 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0764 2.3033 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4898 3.4168 -1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0101 1.2404 1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6782 1.2210 3.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3039 2.1327 4.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9130 2.1116 5.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9039 1.1857 5.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2822 0.2777 4.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6691 0.2952 3.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2102 1.3026 1.9016 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5602 1.1670 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0541 1.2062 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2574 0.1315 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 0.6194 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -0.0028 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 0.7637 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 2.1496 0.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7880 2.7721 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9565 2.0178 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2947 2.3432 0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8252 3.7020 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0450 4.2941 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0291 5.0051 2.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 5.5456 3.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 5.3829 3.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 4.6687 3.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2636 4.1290 2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6646 5.9632 5.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7332 5.8196 5.8175 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7754 0.1456 0.4984 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 0.7667 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5930 1.8164 1.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 0.1571 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7063 0.0814 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2170 0.3924 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2395 1.4870 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1425 1.0509 1.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7677 -1.5225 0.4995 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.6288 5.5499 -1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5508 5.8176 1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8057 3.8348 2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2268 1.3160 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9624 3.2994 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 0.3392 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5327 2.8589 3.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6172 2.8208 6.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3824 1.1716 6.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0564 -0.4456 4.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9647 -0.4142 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 0.2259 -0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9307 1.9982 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5626 -1.0764 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 2.7397 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 3.8464 0.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 3.6704 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1138 4.3165 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0817 5.1338 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4266 6.0966 3.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4233 4.5388 3.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0536 3.5761 1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9139 -0.7293 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1366 -0.8394 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2203 0.8278 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5593 -0.9178 -0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7646 -0.4918 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6220 0.7752 -1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2114 1.5137 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0011 2.4606 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 0.4878 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6186 1.9251 2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6759 6.6517 5.8608 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 48 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 75 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 41 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03925064 $$$$ ZINC03925067 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 13.3112 0.5758 -2.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7289 0.5915 -3.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3764 0.6179 -3.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5515 0.6296 -2.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1525 0.6577 -2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3772 0.6695 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9715 0.6594 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3229 0.6258 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1439 0.6137 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5443 0.5864 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6211 0.7048 -1.8161 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 0.7107 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 0.7405 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 1.8549 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 1.4290 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 2.1101 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 1.3940 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 0.0002 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -0.6803 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 0.0228 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 -0.3650 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1992 -1.7523 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3375 -2.2248 -1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 -2.8314 -2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 -3.2619 -3.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5918 -3.0938 -4.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -2.4856 -3.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5370 -2.0550 -2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7274 -3.5570 -5.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7790 -3.4090 -6.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 2.0715 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3619 3.2310 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3892 3.7311 1.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 3.9061 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 4.3134 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9100 5.6723 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 6.3554 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 5.2045 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3702 3.4904 -0.0621 Cl 0 0 0 0 0 0 0 0 0 0 0 0 14.3872 0.5552 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3603 0.5830 -4.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9389 0.6302 -4.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6875 0.6704 -3.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3468 0.6738 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7660 0.6142 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0100 0.5744 -0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4326 1.5915 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3973 -0.1881 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 3.1900 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9198 -0.5508 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -1.7603 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 -1.8116 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4816 -2.3835 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 -2.9645 -1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 -3.7312 -3.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6073 -2.3522 -3.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3705 -1.5841 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 1.7059 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 3.2360 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 4.4309 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9074 3.5759 -0.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9164 5.5231 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9349 6.2541 -1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 7.1081 1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 6.8027 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2390 5.1648 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5484 5.3458 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6847 -4.1434 -6.1306 O 0 5 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 68 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 38 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03925067 $$$$ ZINC03925070 -OEChem-08230709463D 69 74 0 0 0 0 0 0 0999 V2000 -9.4687 -0.6817 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9772 -0.6782 -2.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7109 -0.2591 -2.8109 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8837 0.1773 -1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5718 0.6154 -2.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7909 1.0347 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2916 1.0221 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5599 0.6086 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3838 0.1735 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6968 -0.2664 -0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1440 1.5854 -1.2458 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5234 2.0256 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1040 2.5192 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 1.7447 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 2.6239 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 2.4126 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3829 3.4847 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8685 4.7698 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5097 4.9884 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 3.9217 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7385 3.8248 0.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6686 4.9494 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 5.1340 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2834 5.9729 -2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6127 6.1426 -3.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7163 5.4738 -4.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 4.6329 -3.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1325 4.4682 -2.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0780 5.6547 -5.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 5.0713 -6.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 3.2794 -0.0273 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2739 2.1357 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 1.3248 -1.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 1.8914 -0.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0689 0.6396 -1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1136 -0.4483 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3799 -1.2739 -0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3791 -0.1891 -0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5093 0.8044 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0237 0.0262 0.6086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -10.4773 -1.0195 -1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6104 -1.0132 -3.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3430 -0.2620 -3.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1776 0.6233 -3.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6624 1.3501 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9329 0.6085 1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0915 -0.2752 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 1.1479 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 2.8107 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 1.4173 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 5.6015 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 5.9883 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5680 4.7448 0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 5.8573 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 6.4927 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 6.7942 -4.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3308 4.1124 -3.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 3.8178 -1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3659 3.9605 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4148 0.3259 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2059 0.0056 1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2242 -1.0764 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1753 -1.9857 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7556 -1.7848 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1431 -0.6279 -1.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8373 0.3068 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5545 0.5699 -2.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8530 1.8244 -1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3428 6.4668 -6.3523 O 0 5 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 21 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 69 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03925070 $$$$ ZINC03925085 -OEChem-08230709463D 63 66 0 1 0 0 0 0 0999 V2000 0.3828 -0.3626 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2688 0.6558 1.4971 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1574 0.5555 2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7762 0.4011 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0200 -0.8735 2.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3172 -1.2557 2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -0.4153 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6504 -0.7993 1.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9672 -2.0355 2.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9416 -2.8795 2.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 -2.4880 2.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -3.3051 3.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 -4.6008 3.7612 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8425 -4.9701 3.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 -4.5107 5.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 -5.5453 3.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5580 -5.1107 3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 -5.9785 3.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 -7.2781 3.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 -7.7111 3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 -6.8448 3.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3703 -2.4452 2.6919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7284 -3.7325 2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9364 -4.8388 1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7795 -4.6848 1.5335 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5478 -6.0053 1.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8299 -6.1715 2.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7865 -7.5894 2.0688 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.2861 -4.5566 2.7528 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8158 -7.1426 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1276 -7.8957 2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2374 -7.5208 3.4488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0153 2.0485 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4619 2.4112 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 3.6900 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4502 4.6034 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 4.2391 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 2.9616 1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -1.3700 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4567 -0.1812 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -0.2623 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 1.1794 2.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 0.4136 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0902 0.5400 1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4385 -0.1455 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1805 -3.8338 3.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 -3.8275 5.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 -5.4990 5.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 -4.1413 5.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 -4.0942 4.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 -5.6402 4.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -7.9550 3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 -8.7263 2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0464 -7.1830 2.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1174 -1.7224 2.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5130 -7.8062 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0717 -6.7806 0.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 1.6965 -0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 3.9748 -1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 5.6017 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 4.9527 1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 2.6769 2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3927 -8.9829 2.0232 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 33 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 29 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC03925085 $$$$ ZINC03925372 -OEChem-08230709463D 68 74 0 1 0 0 0 0 0999 V2000 3.2936 1.4077 1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4827 1.0378 -0.0156 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2923 -0.0354 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1716 1.7806 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 3.1672 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 3.8573 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2298 3.1575 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6441 3.5742 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2760 4.8160 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6567 4.8828 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4119 3.7150 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7952 2.4829 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4063 2.3972 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5394 1.3164 0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 1.7549 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9390 -0.0421 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0965 -0.6067 1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -2.0472 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 -2.5952 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0761 -3.9005 -0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2898 -4.6519 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 -5.9976 0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8835 -6.6904 2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6959 -6.0817 3.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 -4.7797 3.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0983 -4.0309 2.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7206 -2.7500 2.2835 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2777 6.0926 0.0596 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7067 6.0883 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2132 7.5076 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2949 8.5554 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7357 9.8481 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1248 10.0760 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6523 11.3774 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0018 11.5563 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8679 10.4645 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3911 9.1901 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0034 8.9644 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5061 7.7236 0.0842 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2584 1.4146 -1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7942 2.2051 -2.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4841 2.4809 1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7326 1.1352 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2420 0.8705 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1020 3.7082 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 4.9373 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6893 5.7227 0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4902 3.7743 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 1.5820 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1492 -0.5522 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8567 -0.0498 1.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -1.9894 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 -4.3427 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8351 -6.4803 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1893 -7.7252 2.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8586 -6.6526 4.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 -4.3231 4.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0730 5.5779 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0640 5.5689 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2354 8.3456 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0380 10.6725 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9912 12.2314 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4066 12.5575 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9347 10.6326 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0761 8.3550 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4651 0.8719 -1.4779 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 41 1 0 0 0 0 4 16 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 41 42 2 0 0 0 0 41 68 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03925372 $$$$ ZINC03925441 -OEChem-08230709463D 75 79 0 0 0 0 0 0 0999 V2000 -2.2994 0.4408 -2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 1.7106 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 2.5909 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 2.4789 -2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 1.2615 0.3329 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 0.2623 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 0.7294 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 1.9855 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 2.0929 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 0.9561 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 -0.2873 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 -0.4166 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -1.4983 -0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 -1.0750 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 -1.9725 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.2711 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -2.9574 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -0.9624 2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 -3.1783 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 -3.5480 0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -2.8898 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -3.4838 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 -2.9267 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 -3.4677 2.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 -4.5737 3.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 -5.1341 2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 -4.5889 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 -5.2576 4.9753 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 3.3138 0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 3.3540 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 4.7792 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8061 5.7912 0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2147 7.0886 0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5953 7.3581 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0900 8.6668 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4323 8.8865 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3230 7.8293 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8781 6.5489 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4988 6.2816 0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0330 5.0333 0.2362 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -0.1066 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 0.7106 -3.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 -0.1864 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 3.4956 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 2.8608 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 2.0436 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 1.8517 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 2.7487 -3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 3.3836 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 2.8684 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 1.0508 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 -1.1623 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -1.4758 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 -2.9056 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -2.3675 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -3.0412 3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 -3.9524 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 -0.4734 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -1.1751 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 -0.3062 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 -3.4612 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -2.9240 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 -2.0660 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -3.0297 3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -5.9973 3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 -5.0261 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7051 2.7531 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 2.9548 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7541 5.5499 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 7.8855 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 9.4943 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8120 9.8933 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3834 8.0294 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5818 5.7412 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 -3.5755 2.5006 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 2 0 0 0 0 19 75 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 39 40 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03925441 $$$$ ZINC03925443 -OEChem-08230709463D 75 80 0 0 0 0 0 0 0999 V2000 -3.3548 3.6070 3.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 3.6075 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4067 3.3936 1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6762 2.4793 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0125 1.1497 2.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3826 0.4155 1.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8951 -0.7948 2.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 -1.9120 1.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 -2.9049 2.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 -2.7919 3.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -1.6921 4.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2824 -0.6807 3.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 0.5117 3.5239 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 1.0196 4.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9666 0.5297 4.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0052 1.2817 4.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3069 0.8302 4.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5713 -0.3691 5.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5319 -1.1184 5.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2301 -0.6686 5.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2066 -0.9336 5.2687 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1593 -3.9981 2.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8641 -4.9882 3.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0930 -6.1166 2.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -6.0547 1.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 -7.0656 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 -8.1553 1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 -9.2340 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3843 -10.2695 1.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -10.2734 2.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3563 -9.2446 3.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 -8.1571 2.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2773 -7.1327 3.2099 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 0.8262 -0.3182 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9088 2.0310 -0.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 -0.3601 -1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4845 1.2087 -0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 0.2142 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 0.5132 -0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 1.8076 -0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2310 2.8032 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1035 2.5042 -0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3047 4.9299 1.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4202 4.9664 1.5275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9087 2.6505 4.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6507 4.4107 4.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 3.7594 4.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6455 3.3839 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 4.2027 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9553 2.4417 1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9880 2.5393 1.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5484 2.5774 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8701 -2.0008 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9926 -3.5742 4.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2506 -1.6149 5.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9628 0.6619 5.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5385 2.1095 4.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7991 2.2199 3.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1179 1.4156 4.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7377 -2.0548 6.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4186 -1.2537 5.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2664 -4.5419 3.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7942 -5.3737 3.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 -5.2062 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -7.0323 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 -9.2421 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 -11.0989 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -11.1067 3.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 -9.2636 4.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 -0.7972 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5498 -0.2647 -0.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 2.0411 -1.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5282 3.8145 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 3.2820 -0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 6.0674 2.1690 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 43 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 5 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 58 1 0 0 0 0 17 18 1 0 0 0 0 17 59 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 34 35 2 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 41 2 0 0 0 0 40 72 1 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 43 44 2 0 0 0 0 43 75 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03925443 $$$$ ZINC03925444 -OEChem-08230709463D 74 79 0 1 0 0 0 0 0999 V2000 -1.5026 -3.2795 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -3.8325 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9526 -3.7112 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -3.0354 0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 -1.5856 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -0.6511 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 0.6099 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 1.9113 -0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 2.9038 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6733 2.6108 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1347 1.3315 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2429 0.3174 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -1.0267 0.0498 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6698 -1.7483 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3545 -1.5779 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1639 -0.4800 1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7877 -0.3202 2.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 -1.2651 3.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8052 -2.3665 3.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 -2.5223 2.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3992 -1.0684 5.3482 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 4.1727 -0.8696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8624 5.1515 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1949 6.4876 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1859 6.5862 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 7.7892 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 8.9023 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 10.1709 -1.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 11.2229 -2.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5906 11.0577 -2.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 9.8426 -2.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3827 8.7319 -1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9295 7.5273 -1.7199 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5065 -0.8950 0.5262 S 0 0 2 0 0 0 0 0 0 0 0 0 -2.6070 -2.2672 0.8814 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2107 -0.8196 -1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0576 0.3192 -1.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6056 0.3764 -3.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3160 -0.7011 -3.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4741 -1.8378 -2.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 -1.8971 -1.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5104 -5.2819 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -5.6405 0.8781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 -2.2024 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5858 -3.7542 -2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 -3.4878 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8223 -4.1159 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -4.2694 -2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1270 -2.6618 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 -3.4280 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9276 -3.1237 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6372 2.1388 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3701 3.3945 -1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 1.1154 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 -2.8074 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3065 -1.3495 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 0.2552 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 0.5397 2.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6666 -3.1042 4.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -3.3818 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 5.2268 -0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3678 4.8563 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7639 5.7124 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8772 7.8839 -1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6506 10.3112 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 12.1983 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2034 11.9078 -2.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 9.7317 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 1.1628 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 1.2643 -3.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7474 -0.6550 -4.6076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0291 -2.6796 -3.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 -2.7851 -0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 -6.1744 -1.2529 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 39 40 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 43 2 0 0 0 0 42 74 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC03925444 $$$$ ZINC03925445 -OEChem-08230709463D 74 79 0 0 0 0 0 0 0999 V2000 -6.5064 -0.4299 -2.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 -1.0637 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 -0.7356 -2.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 -0.5081 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0368 0.9867 0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 1.6298 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 3.0736 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3450 4.2215 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 5.4636 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3387 5.5657 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1235 4.4352 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 3.1773 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0404 1.8944 0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4669 1.5634 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9255 1.4989 1.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8695 0.3024 2.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2847 0.2440 3.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7669 1.3806 4.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8280 2.5765 3.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4072 2.6350 2.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2947 1.3065 5.8251 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1893 6.5885 -0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 7.8391 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 8.9644 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 8.6626 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 9.6694 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0668 10.9965 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1796 12.0836 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6717 13.3525 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 13.5875 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9330 12.5578 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4635 11.2330 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 10.2015 -0.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 1.0071 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9243 0.8213 -1.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8683 0.6052 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6562 -0.0874 1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0662 -0.4543 2.4756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 -0.1424 3.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 0.5388 3.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 0.9120 2.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4966 -2.5585 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 -3.1216 -0.1684 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3738 0.6513 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5727 -0.8257 -3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4227 -0.6636 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1771 -1.1872 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 -1.1315 -3.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8944 0.3455 -2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3702 -0.9596 0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1365 -0.7418 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 4.1421 -0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 6.5399 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1995 4.5254 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0335 2.3300 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6299 0.5971 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4972 -0.5858 1.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2368 -0.6899 4.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2040 3.4643 3.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4545 3.5686 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5251 7.8783 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4858 7.9399 0.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 7.6334 -0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4595 9.4535 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8868 11.9140 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 14.1880 -0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4108 14.6034 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9943 12.7574 -0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1792 -0.3315 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 -0.9859 2.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 -0.4317 4.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 0.7792 4.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4203 1.4443 2.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6033 -3.2643 -2.3729 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 31 2 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 39 40 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 43 2 0 0 0 0 42 74 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC03925445 $$$$ ZINC03925446 -OEChem-08230709463D 75 80 0 0 0 0 0 0 0999 V2000 -3.2036 3.6730 3.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4775 3.7568 2.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 3.5540 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4771 2.6689 1.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9463 1.3219 2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 0.4987 1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9293 -0.6943 2.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 -1.8739 1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 -2.8263 2.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 -2.6111 4.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 -1.4494 4.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5089 -0.4773 3.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 0.7567 3.4027 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 1.3708 4.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3059 0.9694 4.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2032 1.7454 3.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5329 1.3747 3.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9679 0.2330 4.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0705 -0.5402 5.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7400 -0.1715 5.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6390 -0.2297 4.2269 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4340 -3.9795 2.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3569 -4.9229 3.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 -6.1289 3.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0700 -6.1662 2.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6478 -7.2487 1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 -8.3083 2.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5681 -9.4562 2.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 -10.4596 3.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 -10.3630 4.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4998 -9.2651 4.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3029 -8.2078 3.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3855 -7.1172 4.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 0.7511 -0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 1.2774 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 0.6343 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8806 1.1137 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1821 2.2393 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1875 2.8854 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1086 2.4060 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0503 5.1107 1.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 5.1966 1.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7893 2.6938 3.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4915 4.4481 3.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 3.8175 4.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 3.5667 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4749 4.3559 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7319 2.5948 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 2.6837 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4307 2.8533 2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7741 -2.0419 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6003 -3.3624 4.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8316 -1.2931 5.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4310 1.0332 5.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7745 2.4557 4.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8644 2.6391 3.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2330 1.9787 3.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4094 -1.4318 5.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0393 -0.7752 5.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8596 -4.4632 4.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3626 -5.2298 4.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2444 -5.3381 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0480 -7.2927 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -9.5424 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -11.3422 2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 -11.1726 5.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0928 -9.2064 5.6975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4921 1.4846 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 -0.1805 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 -0.2452 1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6578 0.6087 1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1948 2.6136 -0.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 3.7645 -1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8856 2.9106 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3437 6.2212 2.0806 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 41 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 38 39 2 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 42 2 0 0 0 0 41 75 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03925446 $$$$ ZINC03925447 -OEChem-08230709463D 79 83 0 0 0 0 0 0 0999 V2000 0.1354 2.0285 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 1.2283 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 1.6084 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 1.5436 1.8327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 -0.2674 0.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1248 -0.6417 1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5289 0.2052 2.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 -1.9823 1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1767 -3.1270 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 -3.2737 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -4.5177 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1334 -5.6167 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7035 -5.4801 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8689 -4.2352 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 -3.7996 2.3376 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4506 -2.4786 2.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 -1.6668 3.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 -1.6781 4.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1506 -1.1763 4.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 -3.1047 5.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 -0.7786 5.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 -0.1888 5.6716 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 -4.6565 3.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 -4.7814 2.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -5.7382 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 -5.8495 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3051 -5.0105 1.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1050 -4.0569 2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8704 -3.9428 2.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8553 -5.1540 0.4912 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 -4.6677 -2.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 -5.9803 -2.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7009 -5.9527 -3.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -4.7465 -4.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 -4.7025 -5.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 -5.8979 -5.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2872 -5.9300 -6.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5084 -7.1059 -7.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 -8.2794 -7.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0282 -8.2845 -6.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7738 -7.0896 -5.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9377 -7.0630 -4.3816 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5754 1.8039 -0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 3.0940 0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8379 1.7577 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0642 1.0383 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 2.6739 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 1.3837 -1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 1.2728 2.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9963 2.6091 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 0.9735 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6913 -0.7904 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4064 -0.4920 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2004 -2.4205 -0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2577 -6.5852 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -6.3395 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 -2.0979 3.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 -0.6404 3.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5600 -1.7713 3.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7934 -1.2694 5.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0988 -0.1306 4.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 -3.4335 5.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4855 -3.1269 6.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7950 -3.7700 4.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6136 -4.2160 4.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -5.6442 3.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 -6.3959 1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 -6.5941 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9132 -3.4015 2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7140 -3.1982 3.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7724 -6.3179 -2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 -6.6639 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 -3.8473 -3.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6295 -3.7763 -5.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7805 -5.0271 -7.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1796 -7.1297 -8.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0715 -9.1998 -7.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5497 -9.2028 -5.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 -0.6324 7.1084 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 6 1 0 0 0 0 5 52 1 0 0 0 0 5 53 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 19 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 20 64 1 0 0 0 0 21 22 2 0 0 0 0 21 79 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 33 42 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 74 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 75 1 0 0 0 0 38 39 1 0 0 0 0 38 76 1 0 0 0 0 39 40 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 M CHG 1 79 -1 M END > ZINC03925447 $$$$ ZINC03925449 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -13.2044 2.5362 -1.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7885 1.2600 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3603 0.0531 -2.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2738 1.0961 0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7698 1.0031 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9328 2.0526 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5703 1.5147 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7046 0.1146 0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0553 -0.1635 0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6381 -1.5076 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8241 -1.9750 1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8131 -2.6705 2.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9810 -3.0945 3.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1655 -2.8326 4.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1791 -2.1414 3.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0079 -1.7130 2.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3796 -3.3705 5.7723 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.5657 -0.6830 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3175 -0.1009 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1812 1.2846 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2998 2.0939 0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1503 3.5935 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1172 4.1059 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9641 5.0292 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 1.8431 0.0692 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8270 0.9487 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5459 1.7423 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6103 3.1341 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 3.8697 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 3.1816 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0076 3.8701 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1589 3.1683 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 1.7747 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2381 1.7649 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4005 1.1049 0.0322 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.2925 1.3531 -1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8914 1.2944 -0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1165 2.4689 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5711 2.6530 -2.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5095 3.3961 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7764 -0.8561 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7269 0.1698 -3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2724 -0.0142 -2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6899 0.1869 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5789 1.9560 0.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2112 3.0961 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6041 -1.4846 -0.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9711 -2.1926 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8902 -2.8787 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1894 -3.6340 3.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1039 -1.9364 4.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7990 -1.1732 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6598 -1.7589 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 -0.7251 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9938 4.0386 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2227 3.8623 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3953 3.7119 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6860 5.4232 -0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9404 5.3965 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 0.3248 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8568 0.3163 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 3.6308 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4908 4.9492 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0083 4.9499 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0998 3.6985 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 1.2408 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9670 1.5012 -2.4322 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 37 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 21 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03925449 $$$$ ZINC03925450 -OEChem-08230709463D 72 76 0 0 0 0 0 0 0999 V2000 -3.6889 0.5973 -1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 1.6538 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4721 2.9799 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2220 1.2252 0.7719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 0.7145 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2902 1.4796 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 2.8429 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9049 3.2516 0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9325 2.3115 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 0.9653 0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3299 0.5328 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 -0.7144 0.7911 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 -0.5866 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 -1.7327 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1283 -2.0440 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 -2.4164 2.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8434 -0.8127 2.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0962 -3.1967 2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 -3.7159 0.9393 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -1.9852 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8410 -2.3836 2.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 -1.5185 2.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9004 -1.8810 4.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 -3.1145 4.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 -3.9822 3.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 -3.6162 2.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9356 -3.5732 6.3716 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 4.5777 1.0437 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5835 4.9321 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7155 6.4320 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 7.2151 1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 8.5760 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9495 9.1450 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1313 10.5361 1.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3914 11.0479 1.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5043 10.2092 1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3647 8.8569 1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0795 8.2903 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 6.9651 1.2287 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0869 0.9311 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1552 -0.3434 -1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5090 0.4513 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9001 1.7888 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 3.7326 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8583 3.3068 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3003 2.8449 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 3.5731 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9597 2.6417 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 0.2449 0.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 -1.4603 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -2.6122 0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1571 -1.6904 2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2977 -2.4142 4.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5963 -3.4097 2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -0.5475 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 -1.0346 3.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 0.0210 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8439 -2.7560 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3814 -1.8717 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8743 -0.5574 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4652 -1.2033 4.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 -4.9451 4.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 -4.2933 2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0346 4.4905 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0919 4.5592 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5914 6.7464 1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 9.1983 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 11.1962 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5303 12.1179 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4937 10.6395 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2378 8.2212 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 -3.6466 3.1196 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 19 2 0 0 0 0 18 72 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 39 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 37 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03925450 $$$$ ZINC03925453 -OEChem-08230709463D 77 81 0 0 0 0 0 0 0999 V2000 -1.1516 -1.7021 1.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 -2.4413 2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -3.6053 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1839 -2.9805 3.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5537 -1.2985 1.7962 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7692 -1.9170 2.1953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4493 -0.6536 0.5343 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -0.0184 2.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 -0.1177 4.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 -1.1424 5.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 -0.9070 6.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 0.3444 7.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 1.3617 6.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 1.1446 4.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7884 1.9427 3.8876 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8825 1.2341 2.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 1.7778 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8240 2.4244 0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3041 3.5448 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 1.3703 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 2.9960 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3854 2.8964 -1.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 3.3424 3.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 4.2152 4.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5162 3.8700 5.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 4.6670 5.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 5.8165 4.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8534 6.1645 3.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7446 5.3636 3.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1894 6.8216 4.8565 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3772 -1.9008 7.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 -1.5902 8.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 -2.8038 9.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1823 -3.9771 8.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6012 -5.0866 9.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 -5.0007 11.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1585 -6.0998 11.7798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 -5.9767 13.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9734 -4.7736 13.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 -3.6890 13.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 -3.7766 11.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -2.7259 10.9384 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1653 -1.3180 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 -2.3889 1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -0.8729 2.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2278 -4.1320 1.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 -4.2921 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -3.2212 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -2.1513 4.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 -3.6672 3.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 -3.5071 3.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1516 -2.1131 4.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 0.5185 8.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 2.3280 6.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2406 0.9647 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2217 2.5235 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 3.1632 2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 3.9049 1.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5858 4.3644 1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8354 0.8768 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8996 1.8513 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 0.6319 1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1338 3.6398 3.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3169 3.4551 4.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 2.9749 5.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 4.3949 6.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 7.0615 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 5.6349 2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1402 -0.7719 9.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 -1.2937 9.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 -4.0090 7.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 -6.0043 9.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3934 -7.0373 11.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6013 -6.8223 13.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0723 -4.7012 14.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 -2.7643 13.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 3.6157 -1.3072 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 6 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 22 2 0 0 0 0 21 77 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 29 68 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 33 42 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 71 1 0 0 0 0 35 36 1 0 0 0 0 35 72 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 39 40 2 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 41 42 1 0 0 0 0 M CHG 1 77 -1 M END > ZINC03925453 $$$$ ZINC03925454 -OEChem-08230709463D 83 88 0 0 0 0 0 0 0999 V2000 -0.6163 -1.5703 6.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 -1.6229 5.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2779 -2.1685 4.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9299 -0.2147 5.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 0.6948 4.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 0.9345 3.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8012 1.8839 3.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6683 2.4923 2.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6459 3.3524 3.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 3.6027 4.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9165 2.9995 5.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9264 2.1318 4.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9514 1.3977 5.6089 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7438 1.3855 7.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 2.5547 7.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 2.4141 7.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2911 3.4877 7.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7100 4.7001 8.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3338 4.8386 8.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4595 3.7659 7.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 6.0471 8.6268 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.4921 3.9548 2.2696 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4789 4.8312 2.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3183 5.4018 1.7037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0406 5.0342 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7943 5.5372 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8332 6.4319 -0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6459 6.9944 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6406 7.8559 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8635 8.1875 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0951 7.6610 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0580 6.7675 1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2868 6.2349 1.9972 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 0.3846 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 -0.3858 2.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 0.7561 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 0.0301 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7059 0.4073 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 -0.1711 -1.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 -0.5936 -3.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -1.1518 -3.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -0.2162 -2.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5436 -2.5244 5.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6682 -2.0856 5.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4218 -0.8838 6.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 -2.5660 6.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -1.2237 7.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4455 -2.2060 3.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -3.1718 4.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1057 -1.5165 3.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 -0.2484 4.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4338 0.1644 5.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 2.2971 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5325 4.2756 4.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0186 3.2003 6.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 1.4599 7.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2526 0.4564 7.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 1.4664 7.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3653 3.3789 7.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1204 5.7849 8.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5337 3.8740 7.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1166 4.2756 3.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9866 5.6425 3.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2328 4.3489 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5956 5.2600 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4830 6.7448 -2.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2649 8.2883 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6587 8.8737 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2810 7.9287 2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7272 1.7441 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8497 0.4651 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1489 -1.0468 -0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9800 0.3212 -0.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7342 1.4916 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2359 -1.0362 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 0.5907 -1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 0.2678 -3.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0392 -1.3681 -3.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 -1.1056 -4.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7743 -2.1753 -3.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4534 0.5654 -3.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9353 -0.7875 -2.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -3.8149 6.0280 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 43 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 5 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 5 13 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 10 11 2 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 58 1 0 0 0 0 17 18 1 0 0 0 0 17 59 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 42 1 0 0 0 0 38 39 1 0 0 0 0 38 74 1 0 0 0 0 39 40 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 42 81 1 0 0 0 0 42 82 1 0 0 0 0 43 44 2 0 0 0 0 43 83 1 0 0 0 0 M CHG 1 83 -1 M END > ZINC03925454 $$$$ ZINC03925807 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 4.2119 2.9114 0.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7930 2.6060 0.3304 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2794 3.3298 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5929 1.2339 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 0.5352 -0.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0279 -0.8363 -0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 -1.5237 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 -0.8483 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7444 0.5472 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0844 1.2205 2.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2735 0.5259 2.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 -0.8467 2.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7108 -1.5321 1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.7078 3.9394 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8752 -0.7463 4.4654 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -2.8766 3.2615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -2.2194 5.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5960 -1.2391 6.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -1.9284 7.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2283 -2.0258 8.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -2.6607 9.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 -3.1952 9.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7878 -3.0889 8.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 -2.4562 7.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4076 -3.8737 10.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 -5.1094 10.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -5.7192 11.8794 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 -5.1739 13.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 -5.8078 14.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4801 -5.2330 15.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7988 -4.0205 15.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 -3.3773 14.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5965 -3.9398 13.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1756 -3.3267 12.0603 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 -5.7164 9.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 -5.7732 8.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 -6.3352 7.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -6.8515 6.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8251 -6.8032 7.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -6.2386 9.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 2.5532 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3400 3.9891 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5484 2.4184 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 3.1409 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 4.3986 -0.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7977 2.9867 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8635 1.0577 -1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 -1.3635 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0779 -2.5875 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 2.2842 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 1.0463 3.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 -2.5960 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0966 -3.1680 5.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4459 -0.7830 5.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1280 -0.4674 6.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 -1.6076 8.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0046 -2.7397 10.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7854 -3.5006 8.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 -2.3732 6.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2567 -6.7473 14.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8173 -5.7234 16.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6155 -3.5852 16.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8340 -2.4385 14.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3446 -5.3745 8.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7697 -6.3761 6.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9894 -7.2938 6.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7975 -7.2079 7.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3947 -6.2008 9.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC03925807 $$$$ ZINC03926539 -OEChem-08230709463D 77 81 0 1 0 0 0 0 0999 V2000 -4.1770 0.3478 -2.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 1.1088 -1.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 1.0197 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 1.7692 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 1.0940 -0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 1.7819 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1520 3.1460 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0510 3.8246 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2368 3.1365 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4218 3.8018 0.0469 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 5.2247 0.1664 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4911 5.5997 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6120 5.8283 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8371 5.2197 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9810 5.7758 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8986 6.9356 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6728 7.5414 -1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5294 6.9876 -1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2687 5.6031 1.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 4.7427 2.4699 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 1.0440 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0273 1.0313 -1.3699 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8524 1.9630 -1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1377 1.6430 -3.1478 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 0.4847 -3.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7951 0.0690 -2.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0801 -1.0382 -2.3599 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0243 -1.7960 -3.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7179 -1.4451 -4.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4697 -0.2997 -4.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2284 0.1051 -5.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2146 -3.0330 -3.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -3.7344 -4.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -3.3822 -2.3179 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 -4.6093 -2.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 -4.8354 -1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -5.5616 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8946 -5.7648 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1575 -5.2504 1.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7978 -4.5290 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 -4.3213 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 3.1891 -1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6817 2.8595 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4448 0.4113 -3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 -0.6976 -1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9710 0.7876 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0038 2.1541 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 0.6690 -2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 -0.0257 -0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 1.4594 0.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0157 0.0286 -0.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0752 3.6812 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 4.8899 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9010 4.3115 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9388 5.3027 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7920 7.3686 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6084 8.4475 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 7.4609 -1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 1.5440 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3341 0.0197 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6616 -2.0727 -5.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2284 -0.3276 -5.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 -0.2560 -6.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 1.1917 -5.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9855 -4.5289 -3.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 -5.4474 -2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7112 -5.9670 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3944 -6.3287 1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6440 -5.4124 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7847 -4.1274 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6752 -3.7578 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5253 3.9882 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 3.5116 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4153 2.5370 -1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 3.7463 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5189 2.0604 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 6.8962 1.9763 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 8 2 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 16 17 2 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 19 20 2 0 0 0 0 19 77 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 42 43 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 M CHG 1 77 -1 M END > ZINC03926539 $$$$ ZINC03926848 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 -2.7826 1.1219 -2.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 1.3653 -1.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7656 0.3486 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4213 1.2097 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 1.5808 0.5746 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3165 2.8515 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3882 2.7259 2.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5368 1.4228 2.7502 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 0.7292 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 -0.7364 1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7606 -1.5002 0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9043 -2.8697 0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0022 -3.4936 1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9629 -2.7534 2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8327 -1.3708 2.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8620 -0.5722 2.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5005 0.2429 3.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4604 0.9864 4.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7815 0.9269 4.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1513 0.1180 3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1924 -0.6290 2.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4875 0.0608 2.6815 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4993 0.8535 3.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8490 0.6143 2.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9549 -0.1409 1.8210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3089 3.8315 3.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 4.8495 3.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3045 5.8791 4.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 5.8971 5.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0899 4.8873 5.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1688 3.8552 4.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 4.1017 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2356 4.1599 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0871 5.3300 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8309 6.4480 -1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7327 6.3992 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 5.2341 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 0.1133 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7842 1.2327 -3.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 1.8462 -3.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 2.3738 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -0.6529 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8742 0.5823 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7415 0.3920 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0987 0.1735 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 1.8592 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 -1.0198 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1585 -3.4588 0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -4.5660 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 -3.2472 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 0.2926 4.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1782 1.6168 5.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 1.5110 4.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4769 -1.2554 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7454 -0.5038 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5280 0.5585 4.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2473 1.9115 3.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 4.8343 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4193 6.6702 4.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 6.7030 6.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7551 4.9065 6.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8953 3.0676 4.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 3.2894 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6146 5.3751 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 7.3630 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3105 7.2753 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6002 5.1973 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9336 1.2402 3.2416 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 68 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03926848 $$$$ ZINC03926850 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 -4.6640 5.3487 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 3.9547 -1.0178 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0663 3.4032 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7596 1.9772 0.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 0.9475 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 -0.2194 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 0.1164 -0.0701 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5161 1.4211 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 2.1662 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 3.2827 -0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1221 3.9719 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 3.5654 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 2.4662 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 1.7578 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.5768 1.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 0.4686 2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6330 -0.6325 3.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6762 -1.6306 3.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4436 -1.5310 2.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -0.4318 1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 -2.5147 2.6121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1500 -3.6216 3.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -4.6041 3.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -4.3794 2.6059 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4832 -1.5925 -0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6293 -1.9377 0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 -3.2168 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5086 -4.1587 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 -3.8237 -1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 -2.5464 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1400 1.0629 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7365 1.8909 1.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1106 1.9978 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8984 1.2786 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3145 0.4524 -0.6745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9415 0.3401 -0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8670 5.6909 -2.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5439 5.5137 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8205 5.9047 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 3.5278 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2103 3.9188 0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8754 3.6047 -1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 4.8337 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0888 4.1123 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 2.1559 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2299 1.2462 2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 -0.7150 4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8007 -2.4906 4.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 -0.3550 1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -3.2658 4.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2153 -4.1111 3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1196 -1.2043 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0284 -3.4842 1.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9087 -5.1596 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8807 -4.5634 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9627 -2.2859 -1.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1231 2.4494 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5730 2.6410 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9740 1.3627 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9354 -0.1056 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4871 -0.3048 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -5.7288 4.0961 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 62 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03926850 $$$$ ZINC03927837 -OEChem-08230709463D 81 83 0 0 0 0 0 0 0999 V2000 -0.6874 6.2708 -0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1111 5.9934 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 5.1739 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4496 4.8965 2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6354 4.0770 3.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1688 3.8479 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1254 3.0758 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 3.5404 1.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 1.1049 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2838 -0.2807 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4362 -1.0381 0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6723 -0.4250 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7617 0.9669 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 1.7317 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0803 1.6253 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1989 0.8874 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5168 1.5455 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6761 0.7729 0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9086 1.4036 0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9469 2.7863 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7559 3.4973 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5925 2.8715 0.2237 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7883 4.8509 0.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5318 5.5256 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7684 7.0346 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4230 7.7571 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6596 9.2661 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3344 9.9776 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6863 10.3859 0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4687 11.0347 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9036 11.2834 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 10.8797 -1.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7697 10.2271 -1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5779 11.9940 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 13.3799 0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 11.1826 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2682 5.9460 1.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2460 5.4832 0.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4604 6.8546 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 6.8292 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5486 5.3261 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 5.4349 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2498 6.9380 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5884 5.8412 3.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 4.3381 2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 3.8794 4.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 3.1324 2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 4.6355 3.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 3.2641 1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4706 4.0455 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 1.5243 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -0.7670 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3689 -2.1139 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5705 -1.0206 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6587 2.8077 0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1470 2.7011 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1323 -0.1884 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6123 -0.3031 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8211 0.8301 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8934 3.3064 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9363 5.3026 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0003 5.1883 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3638 7.2577 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2998 7.3720 0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8275 7.5340 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8915 7.4197 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2551 9.4891 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1910 9.6034 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1297 10.1949 1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 11.3497 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 11.0740 -2.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2780 9.9118 -2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2949 12.0986 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9792 13.2753 1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 13.8939 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4561 13.9579 -0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 10.1953 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5523 11.6966 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7941 11.0780 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3346 7.1479 1.9331 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 54 1 0 0 0 0 13 14 2 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 56 1 0 0 0 0 16 17 2 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 21 22 2 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 71 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 37 78 1 0 0 0 0 37 79 1 0 0 0 0 37 80 1 0 0 0 0 38 39 2 0 0 0 0 38 81 1 0 0 0 0 M CHG 1 81 -1 M END > ZINC03927837 $$$$ ZINC03927839 -OEChem-08230709463D 79 81 0 0 0 0 0 0 0999 V2000 1.1642 7.0640 -2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 5.8281 -1.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0234 5.0263 -1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3074 4.5889 -3.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 3.7174 -3.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1858 3.7904 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 3.0006 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 3.3882 -1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8666 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4151 1.1957 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4425 -0.1916 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -0.8596 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -0.1550 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8192 1.2394 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 1.9138 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0844 1.9954 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2554 1.3442 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5200 2.0998 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7342 1.4172 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9156 2.1390 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8495 3.5203 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6084 4.1392 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4955 3.4274 0.2236 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5387 5.4911 0.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2350 6.0689 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3571 7.5911 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9612 8.2097 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0833 9.7320 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7084 10.3413 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0315 10.7029 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7686 11.2564 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 11.4597 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 11.1012 -1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1283 10.5429 -1.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9443 12.0088 -0.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 12.3534 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 12.9532 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0941 5.8847 -1.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 6.1223 -1.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 7.6353 -2.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9285 6.7525 -3.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3558 7.6849 -2.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 6.1397 -0.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1349 5.2072 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 4.0177 -3.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4230 5.4694 -3.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5916 3.4059 -4.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 4.2887 -3.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9429 2.8369 -2.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 4.1019 0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 3.1695 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4087 1.5155 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -0.7492 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6627 -1.9372 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7755 -0.6809 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 2.9913 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0698 3.0729 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 0.2667 0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7516 0.3396 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8687 1.6362 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7542 4.1103 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6574 5.8045 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7310 5.6895 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9347 7.8555 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8610 7.9705 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3836 7.9454 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4572 7.8303 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6609 9.9963 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5873 10.1114 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4885 10.5485 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 11.5347 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 11.2588 -2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6607 10.2633 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9061 13.0832 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 11.4591 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 13.2161 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 12.2234 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0418 13.8475 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 6.3853 0.1846 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 50 1 0 0 0 0 6 51 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 12 54 1 0 0 0 0 13 14 2 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 56 1 0 0 0 0 16 17 2 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 17 58 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 21 22 2 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 71 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 39 2 0 0 0 0 38 79 1 0 0 0 0 M CHG 1 79 -1 M END > ZINC03927839 $$$$ ZINC03927994 -OEChem-08230709463D 80 86 0 1 0 0 0 0 0999 V2000 -17.4565 3.5905 -8.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3202 3.7740 -8.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0969 3.3232 -8.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0100 2.6885 -7.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1472 2.5000 -6.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3696 2.9559 -6.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6765 2.1967 -6.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0425 3.2286 -5.8449 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.8223 2.9458 -5.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1516 3.9041 -4.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9132 3.6198 -4.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3351 2.3692 -4.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0083 1.4111 -4.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2491 1.6990 -5.5275 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0025 2.0604 -3.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9214 2.9456 -3.8533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 2.6630 -3.3394 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5532 1.5442 -2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4189 1.0138 -1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8099 -0.2071 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0756 -0.4068 -1.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5718 0.6577 -2.4327 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8066 0.9125 -2.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9404 -0.0561 -2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1989 -0.2102 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3501 -1.1935 -1.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9807 -2.5533 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7223 -2.3992 -3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5711 -1.4159 -3.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 1.6162 -1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8744 2.6813 -2.4922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 0.9906 -1.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 1.5927 -1.2315 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8452 2.6775 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7637 0.9624 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 1.7656 2.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 1.6532 3.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 2.5960 4.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3191 3.6650 4.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 3.7953 4.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 2.8472 3.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3839 2.6965 1.9519 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 3.2993 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 1.2112 -2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 0.5086 -3.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.4121 3.9434 -8.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3881 4.2698 -9.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2092 3.4665 -8.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0800 2.0003 -5.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.2573 2.8129 -6.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0460 1.9293 -7.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8262 1.3211 -5.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6000 4.8732 -4.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3918 4.3658 -3.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5607 0.4426 -5.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7736 0.9551 -6.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0594 3.8559 -4.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 -0.8687 -0.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8395 0.3219 -3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2998 -0.5881 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4621 0.7586 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2492 -0.8155 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5343 -1.3033 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8009 -3.2538 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0816 -2.9313 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6214 -2.0212 -3.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4591 -3.3679 -3.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3869 -1.3061 -4.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6720 -1.7938 -2.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 0.1418 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 0.0527 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8099 0.8239 3.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 2.5090 5.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3995 4.4021 5.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 4.6306 4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 1.6520 -2.6379 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 48 1 0 0 0 0 2 3 2 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 50 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 56 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 57 1 0 0 0 0 14 58 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 59 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 72 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 46 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 36 44 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 75 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 76 1 0 0 0 0 40 41 1 0 0 0 0 40 77 1 0 0 0 0 41 42 2 0 0 0 0 41 78 1 0 0 0 0 42 43 1 0 0 0 0 42 79 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 47 2 0 0 0 0 46 80 1 0 0 0 0 M CHG 1 80 -1 M END > ZINC03927994 $$$$ ZINC03929149 -OEChem-08230709463D 77 81 0 1 0 0 0 0 0999 V2000 -0.8023 5.3186 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 5.8221 -2.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0137 6.4849 -3.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 4.6612 -3.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2064 4.2390 -4.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8285 3.1745 -5.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8852 2.5319 -4.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 2.9540 -3.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 4.0221 -2.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 4.4863 -1.2717 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5951 5.3523 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6565 4.8704 -1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1004 5.4887 -0.0300 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8474 4.8139 0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 6.8065 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 7.8289 -0.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9272 9.0404 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1116 9.2413 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 8.2157 1.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5852 6.9926 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 8.4223 2.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 9.5994 2.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4295 9.8059 3.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 11.0446 4.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8832 11.2469 5.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0439 10.1933 6.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 10.3371 7.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9935 9.2995 8.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3275 8.0935 7.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 7.9194 6.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3657 8.9684 5.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5901 8.8215 4.8367 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 6.7941 9.0594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.8940 5.7584 -0.0585 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5908 4.0866 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1140 4.1749 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9372 3.8138 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9025 2.8643 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6447 5.2922 1.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1604 5.0735 2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5565 4.0657 2.7487 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 3.4322 -0.3208 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9461 6.7742 -2.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3600 6.1431 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 4.5325 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 4.9215 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4616 6.8931 -4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 5.7448 -3.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5449 7.2891 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 4.7412 -4.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 2.8449 -6.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3716 1.7003 -4.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 2.4522 -2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 3.9804 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 5.5937 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2141 7.6789 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 9.8321 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 10.1888 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 6.1953 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9283 7.6277 3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 10.3940 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 11.8326 3.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 12.1908 5.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3818 11.2661 7.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 9.4122 9.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 6.9795 6.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1898 3.5779 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3254 3.5277 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3936 3.5133 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8570 4.3724 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7996 2.7983 0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3362 1.9392 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7345 5.2844 1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2831 6.2542 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 2.6598 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 7.4430 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4001 5.9982 3.4098 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 43 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 50 1 0 0 0 0 6 7 1 0 0 0 0 6 51 1 0 0 0 0 7 8 2 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 12 13 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 18 19 2 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 59 1 0 0 0 0 21 22 2 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 29 30 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 41 2 0 0 0 0 40 77 1 0 0 0 0 42 75 1 0 0 0 0 43 76 1 0 0 0 0 M CHG 1 77 -1 M END > ZINC03929149 $$$$ ZINC03929275 -OEChem-08230709463D 74 79 0 0 0 0 0 0 0999 V2000 3.3009 14.0318 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6651 13.5488 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3201 14.2495 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5460 15.7562 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2364 16.4337 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 15.7786 -0.6966 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 12.0587 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 11.2064 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3428 9.8402 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0553 9.3234 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 10.1805 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 11.5462 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 7.9797 0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5088 7.5188 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4911 6.0136 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 5.3228 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 3.9586 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4637 3.2914 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3881 1.8907 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8298 1.2825 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0035 2.0315 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9671 3.3905 0.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 4.0553 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6613 5.3890 0.3933 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 13.8729 -1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1778 13.6011 -2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0111 13.9024 -3.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2554 14.4683 -3.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 14.7348 -1.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8185 14.4364 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0789 14.7614 -4.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 14.4598 -5.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6398 14.8504 -6.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8363 15.4156 -6.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7931 15.7708 -7.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5243 15.5593 -8.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4568 15.9059 -9.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1596 15.6852 -10.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9410 15.1202 -11.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0142 14.7732 -10.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2846 14.9851 -8.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3930 14.6545 -7.8577 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 13.5326 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 15.1095 1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 13.7974 2.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 13.8679 -1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6774 14.0570 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 16.1521 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2533 15.9438 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5394 11.6092 0.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 9.1749 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 9.7804 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3183 12.2140 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0128 7.8453 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0141 7.9295 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 5.8656 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6309 3.4070 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2908 1.2994 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8871 0.2051 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9576 1.5253 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8862 3.9562 0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2106 13.1568 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 13.6943 -4.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6257 15.1756 -1.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1311 14.6437 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 13.3911 -5.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 15.0158 -5.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0088 15.5686 -5.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7279 16.2064 -6.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4045 16.3445 -9.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8775 15.9517 -11.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7287 14.9554 -12.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0745 14.3370 -10.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 17.7648 -0.7641 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 25 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 2 0 0 0 0 5 74 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 51 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 21 22 2 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 42 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 39 40 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 42 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC03929275 $$$$ ZINC03929589 -OEChem-08230709463D 65 70 0 1 0 0 0 0 0999 V2000 5.6358 7.5052 -4.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2253 8.2193 -3.2823 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 9.3871 -3.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1238 10.1380 -2.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0797 11.0525 -3.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3630 11.2218 -4.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6866 10.4804 -5.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7335 9.5599 -5.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4068 12.2209 -4.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4970 12.2376 -4.0177 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5629 13.0758 -2.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7307 14.0772 -2.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0759 14.7579 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2537 14.4546 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0951 13.4681 -1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7521 12.7690 -2.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3899 11.6913 -3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6034 11.4157 -4.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8204 10.3932 -5.1451 C 0 0 1 0 0 0 0 0 0 0 0 0 13.2048 10.8943 -6.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8126 9.3173 -4.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3178 10.1317 -4.0915 S 0 0 0 0 0 0 0 0 0 0 0 0 14.6989 11.0332 -2.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4824 9.7326 -5.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6782 8.7474 -6.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7754 8.5899 -7.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5789 15.1365 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6671 16.1484 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1898 16.7911 2.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3980 16.3496 2.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8873 16.9208 3.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1394 17.9512 4.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5793 18.5858 5.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8276 19.5786 6.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6264 19.9741 5.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1703 19.3805 4.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9186 18.3516 3.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4984 17.7542 2.7677 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2178 8.2939 -5.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 7.0316 -5.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 6.7611 -4.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9034 10.0060 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6064 11.6366 -2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9073 10.6183 -6.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2089 8.9781 -5.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9577 13.2122 -5.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7999 11.9398 -5.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8147 14.3206 -2.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4267 15.5345 -0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0105 13.2360 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0626 8.6845 -5.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3720 8.7120 -3.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4215 11.7938 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5393 10.3378 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1025 9.2110 -4.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7675 10.4961 -5.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6937 15.6997 1.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5670 16.9040 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9471 15.5568 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8222 16.5913 4.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5083 18.2877 6.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1668 20.0664 7.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0481 20.7643 6.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2369 19.6986 4.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6338 8.0450 -7.0730 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 18 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 23 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 65 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 38 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03929589 $$$$ ZINC03929593 -OEChem-08230709463D 67 72 0 1 0 0 0 0 0999 V2000 -3.8584 8.0774 3.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5847 8.4760 3.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9198 7.2250 4.4414 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7414 6.1925 3.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 4.8881 3.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 4.1979 2.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 2.8723 1.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 2.5426 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 3.5230 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 4.8336 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2708 5.1873 1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 6.3867 2.0841 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 7.6755 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 7.8954 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 8.8218 2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 9.0198 3.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 8.2988 2.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 7.3758 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5628 7.1746 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 8.5516 2.7123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 1.2533 0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 0.9802 -1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 -0.4892 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8293 -1.3232 -0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9927 -2.6574 -0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6559 -3.1471 -2.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7976 -4.5065 -2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -4.9411 -3.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -4.0545 -4.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8278 -2.7310 -4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1648 -2.2438 -2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 -0.9478 -2.6797 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5725 4.3275 4.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 5.3732 5.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 6.6582 5.4593 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 7.5909 5.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 8.5307 6.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8663 8.7844 6.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 8.9747 2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5962 7.4685 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5059 7.5050 3.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 9.1598 4.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8976 8.9676 3.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2089 2.1090 2.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 3.2539 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5371 5.5870 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0144 7.6760 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 8.4751 1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2322 9.3878 3.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6188 9.7405 3.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 6.8123 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 6.4538 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 1.2555 -1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 1.5593 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 -0.9152 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3701 -3.3184 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -5.2031 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 -5.9867 -3.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 -4.4238 -5.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4512 -2.0575 -5.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6406 4.1323 4.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0481 3.4043 5.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 5.4063 6.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8986 5.1027 6.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 6.6863 5.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0518 8.0765 4.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3131 9.0859 6.7958 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03929593 $$$$ ZINC03929714 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 -2.2378 7.0687 3.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8165 5.6319 3.5161 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0151 5.4168 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 5.4657 3.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6277 6.5056 2.6533 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3556 6.1976 3.1116 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4910 6.3983 4.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2704 7.1158 2.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 8.5724 2.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9908 9.4671 1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2175 9.7331 2.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1252 10.5498 1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 11.1091 0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 10.8473 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 10.0262 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 9.7411 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 10.4994 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3439 10.1955 -1.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0631 8.3383 0.1883 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7030 4.7597 2.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6008 4.2699 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9222 2.9524 1.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3372 2.1143 2.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4376 2.6002 3.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1163 3.9338 3.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 1.7364 4.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2210 1.0282 5.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 0.1644 6.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 0.6746 7.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1544 -0.1392 8.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 -1.4793 8.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8987 -2.3679 9.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1980 -3.6558 9.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0855 -4.1055 7.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 -3.2704 6.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3565 -1.9332 7.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -1.0943 6.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 -5.7546 7.5647 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 4.6780 4.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 3.9407 5.1439 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6716 7.7587 3.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 7.1872 3.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0392 7.2838 4.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 5.7660 4.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 4.4219 3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3114 6.8698 2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 6.9783 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9903 8.8462 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 8.6891 3.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4679 9.2998 3.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0849 10.7547 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5099 11.7508 0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3217 11.2845 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 11.5683 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2704 10.3051 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 10.1648 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 9.6508 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 9.9950 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 11.2644 -1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 8.0815 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 4.9203 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8437 2.5782 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5834 1.0850 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 4.3162 4.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5063 1.7073 8.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2332 0.2341 9.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9898 -2.0318 10.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5265 -4.3380 10.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 -3.6336 5.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 4.6473 4.3042 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 39 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 9 49 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 60 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 64 1 0 0 0 0 26 27 3 0 0 0 0 27 28 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 69 1 0 0 0 0 36 37 1 0 0 0 0 39 40 2 0 0 0 0 39 70 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03929714 $$$$ ZINC03929715 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 -3.6274 1.5368 2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 2.7851 2.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1697 3.4168 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 2.8004 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 1.5525 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0248 0.9183 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3260 0.8804 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 1.2291 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1387 0.4397 -2.4247 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3059 -0.6265 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6996 0.8500 -3.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6035 2.1672 -4.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 2.5533 -5.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 1.6265 -6.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8261 0.2947 -5.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -0.0888 -4.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4765 -0.7015 -6.6795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9749 -0.3301 -7.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 -1.3253 -8.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1416 -0.9202 -9.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7448 -1.8320 -10.7962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 -3.1683 -10.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4407 -4.1564 -11.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5076 -5.4376 -10.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9783 -5.7821 -9.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3795 -4.8486 -8.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 -3.5152 -9.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7055 -2.5821 -8.3357 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0837 -7.4260 -8.8944 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6418 0.7845 -2.3843 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1865 0.0944 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6643 0.4242 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 -0.1491 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 -0.7589 1.4328 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 3.4889 -1.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 4.8269 -1.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 4.9351 -2.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4227 3.4725 -3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2458 2.6281 -2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 3.7194 -2.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 1.0430 3.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 3.2664 2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 4.3917 0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5797 -0.0587 1.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 1.2260 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4455 -0.1997 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 2.2968 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 0.9720 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 2.8974 -3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 3.5829 -5.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1253 1.9293 -7.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 -1.1172 -4.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5526 -1.7301 -6.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 0.6984 -8.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0604 0.1111 -10.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1468 -1.5390 -11.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8543 -3.9022 -12.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9770 -6.1965 -11.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9737 -5.1314 -7.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 0.5265 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0531 -0.9874 -0.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2566 -0.0079 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 1.5060 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0254 4.8035 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5974 5.6557 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3069 5.2915 -3.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8718 5.5851 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5539 3.3138 -4.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3393 3.2299 -2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5623 2.3869 -3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 1.7120 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6703 4.2657 -1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 0.0177 1.1439 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 73 1 0 0 0 0 35 39 1 0 0 0 0 35 36 1 0 0 0 0 35 40 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03929715 $$$$ ZINC03929717 -OEChem-08230709463D 66 69 0 1 0 0 0 0 0999 V2000 7.1274 1.0414 4.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 1.7136 4.0762 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8843 2.7949 4.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0359 1.2276 2.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9448 1.7824 1.3483 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 1.1334 -0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8508 0.0565 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6199 1.7947 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 1.0202 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 1.6184 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 2.9927 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 3.7814 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5256 3.1698 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1594 5.2502 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 5.8345 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8400 7.3016 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 7.8980 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 9.2544 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6321 10.0237 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 11.4255 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 12.1382 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9802 11.4934 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0633 10.1345 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8874 9.3649 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9416 8.0311 0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 12.4370 0.3023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 1.4219 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 2.7065 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7758 2.9710 -2.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0092 1.9509 -3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5843 0.6665 -3.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 0.4011 -2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -0.4456 -4.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8595 0.1247 -5.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1884 -1.0988 -4.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8019 -1.4227 -4.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9381 1.3592 5.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8867 0.7777 5.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9993 -0.0400 4.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7191 1.2976 3.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6405 1.3875 5.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 1.6370 2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9866 0.1388 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 -0.0564 -0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3370 1.0077 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1417 3.4581 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4205 3.7729 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0517 5.8571 0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0571 5.2276 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 7.2816 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 9.7291 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 11.9366 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7050 13.2169 0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0285 9.6499 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9355 3.5033 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 3.9746 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 2.1575 -4.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -0.6033 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6507 0.8700 -5.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 -0.6796 -6.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8983 0.5901 -6.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1740 -1.5051 -3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3728 -1.9032 -4.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9797 -0.3535 -4.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7307 -1.8274 -3.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 1.6897 6.5158 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 37 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 44 1 0 0 0 0 10 11 1 0 0 0 0 10 45 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 25 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03929717 $$$$ ZINC03929718 -OEChem-08230709463D 69 72 0 1 0 0 0 0 0999 V2000 -11.1456 -1.1584 -1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2076 0.0042 -1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8346 -0.5444 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0655 0.8944 -2.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6622 0.5384 -3.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5322 1.3551 -4.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8055 2.5280 -4.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2134 2.8865 -3.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3390 2.0669 -2.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6890 2.4552 -1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1816 2.2085 -1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5086 2.6960 -0.0027 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7687 3.7403 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0134 2.5665 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4457 1.3246 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 1.1958 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2620 2.3071 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 3.5635 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 3.6856 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9666 4.7546 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 4.6334 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2257 5.8242 -0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6192 5.6811 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4244 6.7757 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 8.0310 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5975 9.1977 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9861 10.3941 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5998 10.4764 0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1809 9.3644 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4149 8.1111 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3285 7.0065 0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 12.0200 0.8412 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0778 1.6918 1.3966 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3186 2.4826 2.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7221 1.7252 4.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0914 2.3823 5.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3910 3.3564 5.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7486 0.7582 -0.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7064 -1.7656 -2.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2923 -1.7714 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1064 -0.7664 -2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2107 0.2691 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9537 -1.2952 -0.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3614 -0.9982 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2302 -0.3777 -3.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9986 1.0772 -5.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7043 3.1664 -5.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6495 3.8049 -3.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1084 1.8558 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8733 3.5112 -1.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7740 2.7519 -2.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9948 1.1420 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 0.4516 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6380 0.2234 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1918 2.2059 -0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6586 4.6542 0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4068 5.7250 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1937 3.6630 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0489 4.7058 -0.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4957 6.6847 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 9.1471 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 11.2907 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 9.4447 0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2337 2.4646 2.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6598 3.5155 2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8070 1.7432 4.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3809 0.6924 4.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6201 1.1369 -0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3077 1.8853 6.5371 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 31 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 38 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03929718 $$$$ ZINC03929721 -OEChem-08230709463D 69 72 0 1 0 0 0 0 0999 V2000 5.8523 1.5272 6.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0607 1.1437 5.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 1.7151 4.0761 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7924 1.3799 4.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0355 1.2285 2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 1.7833 1.3482 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9740 1.1334 -0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8514 0.0565 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6196 1.7940 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 3.1743 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2851 3.7897 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 3.0307 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 1.6364 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 1.0218 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 0.8183 -0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2059 1.4127 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4286 0.5956 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6829 1.2336 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 0.4879 -0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7002 -0.9164 -0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8334 -1.7420 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6811 -3.0949 -0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4122 -3.6728 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2909 -2.9017 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 -1.5006 -0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3249 -0.7222 -0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2593 -5.4015 -0.5086 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 1.4219 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 2.7065 -1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7758 2.9710 -2.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0092 1.9509 -3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5843 0.6665 -3.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 0.4011 -2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 -0.4456 -4.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8595 0.1247 -5.8266 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1884 -1.0988 -4.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8019 -1.4227 -4.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7152 3.2207 4.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1670 3.8409 3.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8616 1.1215 6.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 2.6131 6.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3573 1.1202 7.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0514 1.5494 5.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 0.0578 5.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 1.6373 2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9868 0.1396 2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4214 3.7739 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2184 4.8673 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1686 3.5125 -0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5544 -0.0551 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0704 -0.2590 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2773 2.4899 -0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7428 2.3115 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7919 0.9605 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8215 -1.3065 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5544 -3.7285 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3152 -3.3643 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9355 3.5033 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1081 3.9746 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 2.1575 -4.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6006 -0.6033 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6507 0.8700 -5.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 -0.6796 -6.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8983 0.5901 -6.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1740 -1.5051 -3.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3728 -1.9032 -4.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9797 -0.3535 -4.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7307 -1.8274 -3.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2885 3.8728 5.1513 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 38 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 37 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 39 2 0 0 0 0 38 69 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03929721 $$$$ ZINC03929863 -OEChem-08230709463D 73 77 0 0 0 0 0 0 0999 V2000 2.7311 2.1887 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 2.7459 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 4.1011 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 1.7743 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 2.9168 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 2.6154 -2.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 3.4348 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 4.8282 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 5.9920 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 7.1703 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 7.1921 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 6.0450 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 4.8503 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 3.5707 0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 2.7374 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 1.2674 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 0.4568 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6558 0.7759 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 0.8206 -2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 -1.0141 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -1.3768 0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 3.1740 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 2.5779 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 3.2748 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2381 2.7261 -2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8061 1.4840 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5192 0.7895 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6653 1.3368 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8780 0.7971 -3.3391 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 8.3105 -1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 9.4921 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 10.6461 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 10.4355 -2.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9443 11.4910 -3.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3356 12.7407 -3.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 12.8795 -3.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5851 11.8351 -2.4850 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3025 14.2932 -3.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2492 14.8623 -3.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 13.9492 -4.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 2.8808 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 2.0650 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 1.2232 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 4.4567 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 3.9940 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 4.8180 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 0.8131 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 1.6397 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 2.1780 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 5.9745 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 8.1165 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 6.0729 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 0.9912 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 1.0578 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 1.8567 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8492 0.3504 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 0.3478 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 0.5933 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 0.2432 -3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 1.8845 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 2.4352 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6356 4.0488 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 4.2463 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4618 3.2688 -3.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9620 -0.1803 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4410 0.7945 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 9.3345 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 9.7164 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6933 9.4522 -2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 11.3477 -3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 14.7781 -2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1846 15.9037 -4.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 -1.9212 -1.7297 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 21 2 0 0 0 0 20 73 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 40 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03929863 $$$$ ZINC03929865 -OEChem-08230709463D 73 77 0 0 0 0 0 0 0999 V2000 2.7311 2.1887 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 2.7459 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8435 4.1011 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0693 1.7743 0.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3761 2.9168 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 2.6154 -2.3718 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 3.4348 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3426 4.8282 -0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7878 5.9920 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 7.1703 -1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7840 7.1921 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3400 6.0450 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 4.8503 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 3.5707 0.0948 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8910 2.7374 -0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 1.2674 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2197 0.4568 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6558 0.7759 -1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2627 0.8206 -2.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1007 -1.0141 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -1.3768 0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 3.1740 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 2.5779 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3889 3.2748 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2381 2.7261 -2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8061 1.4840 -2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5192 0.7895 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6653 1.3368 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8780 0.7971 -3.3391 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 8.3105 -1.9028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7747 9.4921 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 10.6461 -2.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 10.4236 -2.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9345 11.4891 -3.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 12.7197 -3.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 12.9072 -3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 11.8244 -2.4742 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4872 14.2668 -3.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7206 15.2117 -3.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7638 14.3308 -4.1203 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0384 2.8808 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 2.0650 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 1.2232 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9961 4.4567 0.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 3.9940 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0650 4.8180 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8115 0.8131 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 1.6397 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2013 2.1780 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 5.9745 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 8.1165 -0.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 6.0729 0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 0.9912 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 1.0579 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 1.8567 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8492 0.3504 -2.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 0.3478 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2396 0.5933 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 0.2432 -3.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 1.8845 -2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 2.4352 1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6356 4.0488 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9489 4.2463 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4618 3.2688 -3.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9620 -0.1803 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4410 0.7945 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 9.3345 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 9.7164 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 9.4414 -2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 11.3599 -3.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 14.5142 -2.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 16.2566 -3.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 -1.9212 -1.7297 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 15 2 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 21 2 0 0 0 0 20 73 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 28 66 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 40 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03929865 $$$$ ZINC03930113 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 -2.6538 3.0165 -2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 3.7477 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 5.1274 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 5.8000 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2605 5.0950 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2349 3.7156 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 3.0318 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 1.5503 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 0.8252 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 -0.5547 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 -1.2275 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -0.5267 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 0.8683 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 1.6238 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8394 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 1.7155 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1346 2.6215 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 0.8501 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 0.5771 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 -0.4490 2.7739 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -0.6784 4.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 2.0866 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 1.7585 -2.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 -1.3344 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5438 -1.5736 -1.3233 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7634 -2.3100 -1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1023 -2.5032 -2.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7126 -3.5405 -3.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2459 -3.3264 -4.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9388 -2.1579 -4.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8478 -1.6727 -3.6377 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6702 -1.5320 -6.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6853 -2.1433 -7.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3741 -1.5569 -8.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0405 -0.3588 -8.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0248 0.2551 -6.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3439 -0.3242 -5.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8987 0.3770 -9.4314 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 2.8234 -2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 3.6266 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 2.0705 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 5.6830 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 6.8798 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 5.6257 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 3.1664 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8218 1.3425 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -2.3074 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -1.0576 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -0.0948 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 1.3729 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 1.5220 2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 0.0543 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -1.1748 4.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 -1.2910 5.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 0.2929 4.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9785 -2.2868 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8994 -0.7636 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6455 -3.2826 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5664 -1.7594 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1063 -4.3778 -3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1271 -3.9668 -5.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1622 -3.0755 -7.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3903 -2.0312 -9.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5464 1.1895 -6.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3317 0.1558 -4.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 2.7816 -1.6688 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 68 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 32 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03930113 $$$$ ZINC03930117 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -3.9402 10.5904 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 9.4219 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4926 8.0066 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 7.3214 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 5.9439 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 5.2397 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6469 5.9051 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6847 7.2930 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7028 8.2193 0.3862 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1969 9.4809 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0104 10.7491 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4469 11.1115 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2164 11.1986 -2.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3961 10.0359 -1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1541 12.4422 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2945 13.0394 -0.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1153 7.9000 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3735 7.7644 2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1453 6.5570 2.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3766 6.4336 4.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8473 7.5156 4.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0809 8.7221 4.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8438 8.8459 2.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1443 7.3595 6.5026 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0902 5.2715 -0.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1440 3.8470 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7572 3.2794 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3089 4.1356 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 3.6097 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 2.2224 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6122 1.4279 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5799 1.9736 -0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 1.6060 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1959 2.4086 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4419 1.8303 -0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5804 0.4558 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 -0.3461 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 0.2220 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 10.8058 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3337 11.4644 0.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 10.3462 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3646 7.8662 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4259 4.1617 0.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5579 5.3492 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8916 10.5996 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4065 11.5576 0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6626 10.2611 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 11.3809 -3.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5771 12.0160 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2728 9.9738 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7071 10.2941 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8847 9.0734 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7363 8.6987 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3583 6.9619 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7821 5.7112 2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1941 5.4915 4.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4480 9.5672 4.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0258 9.7878 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 3.4515 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5406 3.5666 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1508 5.2029 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4312 4.2549 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 0.3545 -0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 3.4815 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3096 2.4517 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5567 0.0071 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 -1.4187 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3595 -0.4051 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6279 12.9641 -2.2836 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 15 69 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03930117 $$$$ ZINC03930119 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -2.5130 2.2408 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 2.3854 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 1.2995 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 -0.0904 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0128 -0.8541 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -0.2439 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3401 1.1252 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 1.9125 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9765 3.2720 -0.2644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3550 3.5338 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 4.9074 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0275 5.4512 1.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 4.4546 2.2285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 5.6531 1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7575 6.7696 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 7.2272 0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0118 4.2849 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2496 4.4474 -1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 3.6064 -2.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 3.7512 -3.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6859 4.7454 -4.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 5.5904 -4.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5915 5.4409 -2.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9594 4.9322 -6.3817 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9367 -2.2077 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1586 -2.9380 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -4.4120 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5838 -4.8432 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -6.2012 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3950 -7.0828 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6749 -6.5788 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8731 -5.2728 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8249 -7.5103 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6262 -8.8835 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6990 -9.7459 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9713 -9.2488 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 -7.8863 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1089 -7.0151 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7300 2.2780 1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0346 3.0536 -0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8480 1.2862 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 -0.5648 0.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 -0.8504 -0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3009 1.5879 -0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3748 5.5732 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 4.8476 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 3.4799 2.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7336 4.8049 3.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 4.3691 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9206 6.3631 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 6.0406 2.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9246 4.6996 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 5.2355 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9364 3.9705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6473 2.8332 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 3.0914 -4.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2947 6.3664 -4.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9069 6.1002 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5987 -2.7449 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8522 -2.6219 0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -4.1297 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 -6.5625 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 -8.1464 0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6340 -9.2724 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5456 -10.8106 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8086 -9.9270 -0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1706 -7.5036 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2691 -5.9515 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9259 7.4354 2.4929 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 10 2 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 25 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 15 69 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03930119 $$$$ ZINC03930126 -OEChem-08230709463D 73 76 0 0 0 0 0 0 0999 V2000 -3.0522 12.1235 -3.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 12.2102 -2.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3123 13.6052 -1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 11.9507 -1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7829 11.1771 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 10.4468 -2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 11.0552 0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8763 10.0607 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7342 8.6030 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 7.7240 0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 6.3642 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1143 5.8699 0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1499 6.7274 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9748 8.1010 0.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8008 9.1852 1.1701 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1288 10.3427 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7085 11.7292 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4334 12.0857 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4601 11.9715 -1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6037 11.1232 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9535 13.4975 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7638 14.1515 0.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1908 9.1088 1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2264 9.1266 3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0627 7.9512 3.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0896 7.9678 5.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2919 9.1593 5.8972 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4614 10.3345 5.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4285 10.3175 3.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3324 9.1799 7.6326 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8686 5.5036 0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1362 4.1094 0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 3.3164 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 3.9769 -0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 3.2380 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2989 1.8563 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8791 1.2660 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 2.0003 -0.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 12.3084 -3.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4142 12.8708 -4.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 11.1296 -3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2044 13.6670 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6742 14.3525 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3513 13.7901 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 10.9568 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 12.6979 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 12.0124 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0277 11.9462 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 10.7153 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 8.1059 -0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2571 4.8041 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0995 6.3334 1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4140 11.7618 1.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9061 12.4454 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 10.9295 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9442 12.3285 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5751 12.5751 -1.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2971 11.2046 0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1201 11.3772 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2276 10.1020 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7476 9.9623 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6423 8.1856 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9092 7.0205 3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9573 7.0501 5.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6189 11.2650 5.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5605 11.2349 3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9586 3.8182 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4079 3.9108 1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 5.0548 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2719 3.7269 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1574 1.2493 -0.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9385 0.1905 -0.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6274 14.0286 -1.2458 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 2 0 0 0 0 21 73 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03930126 $$$$ ZINC03930138 -OEChem-08230709463D 75 79 0 0 0 0 0 0 0999 V2000 0.7083 3.6010 2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 3.9627 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 5.4821 1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 3.3074 2.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 3.3669 -0.2854 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 1.6247 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 0.6225 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 0.6933 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4137 -0.4662 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -1.6995 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 -1.7807 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 -0.6239 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.3896 0.1295 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 0.9597 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 1.5971 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 1.8709 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 0.5549 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 2.8248 -2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 2.4973 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 2.7036 -0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -1.4226 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -2.0131 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -2.6382 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -3.1750 -3.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -3.0965 -3.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -2.4757 -2.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -1.9343 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 -3.7761 -5.0803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7693 -0.4036 -0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 -1.6402 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9609 -1.3750 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3936 -0.0917 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7757 0.1463 -0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3028 1.4368 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6512 1.6028 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5149 0.5098 -0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0382 -0.7572 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6543 -0.9676 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1047 -2.2504 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8034 -2.3980 -0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 4.0678 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 3.9590 3.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 2.5186 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 5.7397 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 5.8400 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 5.9489 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 2.2249 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 3.6654 3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 3.5651 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 1.6490 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 -2.6005 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 -2.7423 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 2.5358 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 0.9245 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 0.0324 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 0.7633 -3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 -0.0686 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 3.7624 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 3.0199 -3.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 2.3718 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -0.9799 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 -2.2069 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0803 -2.7033 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -3.6595 -3.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 -2.4138 -3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -1.4494 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 -2.2896 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 -2.1260 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6896 0.7266 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6449 2.2924 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0573 2.5966 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5798 0.6706 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7199 -1.5941 -0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7511 -3.1147 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 2.8261 -2.5189 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 2 0 0 0 0 19 75 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03930138 $$$$ ZINC03930143 -OEChem-08230709463D 74 78 0 0 0 0 0 0 0999 V2000 -2.2994 0.4408 -2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 1.7106 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 2.5909 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 2.4789 -2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5425 1.2615 0.3329 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 0.2623 0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 0.7294 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8862 1.9855 0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 2.0929 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 0.9561 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 -0.2873 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 -0.4166 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2276 -1.4983 -0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0753 -1.0750 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2855 -1.9725 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.2711 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -2.9574 2.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 -0.9624 2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9352 -3.1783 1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 -3.5480 0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -2.8898 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 -3.4838 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 -2.9267 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3867 -3.4677 2.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7082 -4.5737 3.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 -5.1341 2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3426 -4.5889 1.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 -5.2576 4.9753 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 3.3138 0.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2767 3.3540 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 4.7792 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 5.7917 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2118 7.0896 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5908 7.3559 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1100 8.6566 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4601 8.8293 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2867 7.8069 0.4057 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8720 6.5678 0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4967 6.2794 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0331 5.0328 0.2306 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1170 -0.1066 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 0.7106 -3.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4082 -0.1864 -2.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0533 3.4956 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5405 2.8608 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0777 2.0436 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0297 1.8517 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1419 2.7487 -3.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6547 3.3836 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 2.8684 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1192 1.0508 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0811 -1.1623 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 -1.4758 -0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 -2.9056 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -2.3675 2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -3.0412 3.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4296 -3.9524 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9077 -0.4734 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4144 -1.1751 3.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 -0.3062 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 -3.4612 -0.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5074 -2.9240 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 -2.0660 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1850 -3.0297 3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -5.9973 3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5442 -5.0261 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7051 2.7531 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 2.9548 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7521 5.5499 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4960 7.8869 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4523 9.5023 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8674 9.8257 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5865 5.7694 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5027 -3.5755 2.5006 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 2 0 0 0 0 19 74 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC03930143 $$$$ ZINC03930147 -OEChem-08230709463D 74 78 0 0 0 0 0 0 0999 V2000 0.7083 3.6010 2.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5554 3.9627 1.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7352 5.4821 1.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 3.3074 2.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4006 3.3669 -0.2854 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 1.6247 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2747 0.6225 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6668 0.6933 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4137 -0.4662 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -1.6995 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 -1.7807 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6426 -0.6239 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -0.3896 0.1295 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 0.9597 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 1.5971 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7856 1.8709 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8392 0.5549 -2.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 2.8248 -2.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1561 2.4973 -1.3677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7086 2.7036 -0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7415 -1.4226 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0722 -2.0131 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -2.6382 -1.7995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3883 -3.1750 -3.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6790 -3.0965 -3.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6660 -2.4757 -2.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3621 -1.9343 -1.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 -3.7761 -5.0803 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7693 -0.4036 -0.2037 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 -1.6402 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9609 -1.3750 -0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4043 -0.0625 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7417 0.1945 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6318 -0.8935 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0225 -0.7097 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8238 -1.8153 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2538 -3.0770 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9566 -3.2429 -0.2591 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1160 -2.2040 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7949 -2.3858 -0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 4.0678 1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6153 3.9590 3.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 2.5186 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6354 5.7397 0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 5.8400 2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 5.9489 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6418 2.2249 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 3.6654 3.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6701 3.5651 1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 1.6490 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 -2.6005 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 -2.7423 0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2795 2.5358 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0329 0.9245 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8882 0.0324 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 0.7633 -3.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 -0.0686 -1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7619 3.7624 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 3.0199 -3.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 2.3718 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -0.9799 0.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3691 -2.2069 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0803 -2.7033 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6175 -3.6595 -3.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6737 -2.4138 -3.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 -1.4494 -0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1645 -2.2896 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 -2.1260 0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6928 0.7495 -0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1053 1.2049 -0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4451 0.2772 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8961 -1.7110 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8982 -3.9427 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7629 2.8261 -2.5189 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 2 0 0 0 0 19 74 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 33 70 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 38 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC03930147 $$$$ ZINC03930161 -OEChem-08230709463D 73 77 0 0 0 0 0 0 0999 V2000 -2.3097 0.9374 2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0168 -0.3357 1.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2546 -1.2349 1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8442 -1.0802 2.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 0.1039 -0.2582 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 1.1265 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 0.6807 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -0.5672 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2264 -0.6525 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9972 0.4983 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3991 1.7337 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 1.8409 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 2.9101 0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 2.4653 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3766 3.3444 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8649 3.6168 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 4.3100 -2.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2270 2.2933 -2.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0808 4.5059 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5124 4.8830 -0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 4.3100 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 4.8927 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 4.3452 -1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2009 4.8757 -3.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4905 5.9620 -3.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 6.5131 -2.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 5.9782 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8734 6.6329 -5.0798 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8330 -1.8652 -0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2611 -1.8825 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7509 -3.3017 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 -4.3958 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 -5.4782 -0.5652 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5667 -6.8145 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5915 -7.6909 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9177 -7.2373 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1665 -5.9082 -0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0856 -5.0056 -0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0289 -3.6881 -0.3369 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 1.4678 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 0.6733 3.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 1.5781 2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0459 -2.1419 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5098 -1.4991 2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0899 -0.7045 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0376 -0.4395 2.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0994 -1.3443 3.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6355 -1.9872 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2527 -1.4604 -0.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0740 0.4209 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0064 2.6197 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 2.8426 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 4.2880 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 3.7351 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0486 4.3759 -3.1687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 5.3127 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0164 1.7995 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 2.4874 -3.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3475 1.6502 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 4.8743 0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 4.3658 0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4563 3.5000 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 4.4451 -3.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 7.3609 -3.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3763 6.4081 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -1.2842 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5982 -1.4674 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8905 -4.4127 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 -7.1739 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3911 -8.7456 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7360 -7.9407 -0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1821 -5.5481 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 4.8789 -2.4176 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 20 2 0 0 0 0 19 73 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 39 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 39 2 0 0 0 0 M CHG 1 73 -1 M END > ZINC03930161 $$$$ ZINC03930203 -OEChem-08230709463D 76 80 0 0 0 0 0 0 0999 V2000 -5.0386 0.0997 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3184 0.6717 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7874 2.1076 -1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6389 -0.1839 -2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 0.6633 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -0.7511 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1469 -1.6635 -0.5782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9779 -1.0159 -0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -0.0297 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 1.3526 -0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 1.9963 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 1.2656 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 -0.1024 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2809 -0.7663 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9204 -2.0969 0.1354 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4026 -2.2468 -0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 -3.5593 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 -4.1729 -1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7502 -3.1719 -2.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 -4.5116 -1.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -5.4297 -1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5142 -5.7969 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -3.1942 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -3.3237 1.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -2.5454 2.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1628 -2.6597 3.9122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 -3.5613 4.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4604 -4.3440 3.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2829 -4.2248 2.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6238 -3.7101 6.3487 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4728 3.3464 -0.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 3.9469 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 5.4371 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 6.3528 0.4447 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 7.6645 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1014 8.7647 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 10.0308 0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 10.2910 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 9.2414 -1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5187 7.9593 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7879 6.3481 -1.9260 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8103 0.7092 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1143 0.1057 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7045 -0.9233 0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 2.5151 -2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8631 2.1136 -1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5591 2.7172 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3047 -1.2069 -2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 -0.1779 -2.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1257 0.2236 -3.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5991 1.2225 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 1.0708 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7097 1.9187 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5014 1.7757 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3981 -0.6600 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -4.2400 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1674 -3.3909 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -2.2309 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 -3.5723 -3.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 -2.9994 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6782 -5.2830 -1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 -4.8753 -2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 -3.6179 -1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 -4.1246 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8096 -2.9865 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 -1.8447 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8970 -2.0484 4.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 -5.0478 4.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -4.8355 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1530 3.7382 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4380 3.5358 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 8.5990 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8710 10.8538 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 11.3048 -1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6103 9.4275 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -6.1411 -2.5536 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 6 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 16 2 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 22 2 0 0 0 0 21 76 1 0 0 0 0 23 24 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 66 1 0 0 0 0 26 27 1 0 0 0 0 26 67 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 29 69 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 41 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 38 39 2 0 0 0 0 38 74 1 0 0 0 0 39 40 1 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03930203 $$$$ ZINC03930629 -OEChem-08230709463D 72 75 0 0 0 0 0 0 0999 V2000 1.1558 -4.1854 -1.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 -2.6573 -1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2105 -2.2185 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2111 -0.7133 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4106 -0.0179 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 1.3680 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 2.0554 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 1.3651 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -0.0215 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -0.7000 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -1.2111 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 -0.9316 2.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 -1.4490 3.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4695 -2.2575 3.6097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1629 -2.5500 2.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 -2.0292 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 -2.3376 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -1.8825 -1.0672 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 -0.6933 -0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7842 0.0876 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 -0.8399 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2791 -0.0039 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4125 -0.8701 -0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6377 -0.2829 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7431 1.0991 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9903 1.6994 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1418 0.9093 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0271 -0.4775 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7804 -1.0677 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6583 -2.5683 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4374 -2.9977 -1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4809 1.5463 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4765 1.1071 0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7224 1.6996 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9813 2.7365 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9931 3.1798 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7459 2.5898 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2009 3.3174 -0.4835 F 0 0 0 0 0 0 0 0 0 0 0 0 11.0956 3.0524 -0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1173 -4.4980 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -4.5722 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2855 -4.5747 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 -2.2705 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0268 -2.2679 -2.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 -2.6052 0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 -2.6078 0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3426 1.9100 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2127 3.1341 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 1.9047 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -0.3056 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 -1.2253 4.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8036 -2.6605 4.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 -3.1812 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 0.7587 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 0.6727 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 -1.5110 0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9403 -1.4251 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2700 0.6672 -1.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3365 0.5813 0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8521 1.7067 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9140 -1.0906 -0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5729 -3.0245 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8126 -2.8915 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3491 -4.0830 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5228 -2.5414 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2831 -2.6745 -2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2742 0.3019 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4957 1.3572 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1992 3.9887 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9761 2.9363 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0927 3.4863 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5622 -3.1242 0.0390 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 72 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 67 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 39 71 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03930629 $$$$ ZINC03931135 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 0.3758 6.0697 -4.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7680 4.6123 -4.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2455 4.4543 -2.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6378 2.9969 -2.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1081 2.8413 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3441 2.9797 -0.8891 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 2.7750 0.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 2.4953 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 2.5383 -0.2457 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1246 2.3046 -0.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 0.8408 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 0.3668 -1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -0.9735 -2.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 -1.8486 -0.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 -1.3640 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 -0.0225 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1427 -3.2882 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 -4.2540 -0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 -5.5937 -0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6317 -5.9866 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -5.0435 -2.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 -3.6862 -2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 -2.6715 -2.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5385 -1.6408 -3.9308 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 -0.7743 -3.3211 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 -1.3641 -2.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 2.2181 2.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 3.1394 3.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4601 4.5101 2.8241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 5.4618 2.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7260 6.2549 3.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 7.0593 3.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 7.0233 1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3221 5.8314 1.2335 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6748 2.8132 4.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 1.7061 4.8126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 2.8520 1.4035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 6.7128 -4.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 6.1823 -5.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4271 6.3523 -3.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5709 4.3297 -5.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0955 3.9692 -4.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 4.7369 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1091 5.0974 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 2.7143 -3.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7742 2.3538 -2.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5681 2.8911 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5639 2.6029 0.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 1.0463 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -1.3433 -3.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8466 -2.0371 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 0.3540 1.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -3.9549 0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0074 -6.3400 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8163 -7.0375 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2198 -5.3569 -2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2713 1.2737 2.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 4.8634 3.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0077 4.4597 1.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 6.2604 4.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8110 7.7035 3.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5930 7.5728 1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0485 -2.8861 -3.5588 N 0 5 0 0 0 0 0 0 0 0 0 0 1.8798 3.7293 5.4963 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 26 2 0 0 0 0 23 63 1 0 0 0 0 24 25 2 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 35 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 M CHG 2 63 -1 64 -1 M END > ZINC03931135 $$$$ ZINC03931309 -OEChem-08230709463D 72 75 0 1 0 0 0 0 0999 V2000 7.0259 -1.5393 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8538 -0.1789 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 0.3446 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4780 -0.5000 0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6569 -1.8690 1.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9298 -2.3824 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1123 0.0571 0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0045 -0.7875 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7366 -0.2640 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 1.0964 0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6606 1.9396 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 1.4268 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 1.6614 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3582 2.0050 1.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 2.5529 1.5486 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8328 3.0634 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7221 1.4319 1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 2.0867 2.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0490 2.9766 3.5591 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6673 2.3817 4.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8849 3.5350 2.7148 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1423 4.5219 2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 3.6183 3.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5101 4.2479 2.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 5.2708 3.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 5.7110 4.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 5.7720 5.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 6.2188 6.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 6.2789 7.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3925 5.9936 6.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8910 4.0674 4.0564 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5952 3.9543 5.5510 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.3155 5.1625 5.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2164 2.6778 5.6117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2947 3.9386 6.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7413 2.7374 7.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7180 2.7241 8.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 3.9138 8.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8130 5.1159 8.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8326 5.1271 7.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 3.9017 9.5178 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0199 -1.9448 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7131 0.4749 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 1.4070 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -2.5277 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 -3.4439 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -1.8500 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1227 -0.9179 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 3.0010 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 2.0859 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 2.5525 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 0.9169 -0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1100 1.1162 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 0.5857 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4148 1.3294 3.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4977 2.6933 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 4.2250 4.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3144 2.6157 3.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 3.8557 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8577 5.7988 2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5310 6.6978 4.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7227 4.9989 5.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 4.7851 5.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 6.4840 4.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5882 7.2057 6.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 5.5068 7.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0360 4.8558 3.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1059 1.8092 6.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2829 1.7858 8.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4523 6.0445 8.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2683 6.0647 6.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4218 6.6493 8.8397 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 30 2 0 0 0 0 29 72 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03931309 $$$$ ZINC03931637 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 14.9405 13.2834 3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0935 14.4756 4.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7701 15.7761 3.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7259 14.3851 3.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6029 14.3046 4.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3482 14.2215 3.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2156 14.2188 2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3443 14.2938 1.4369 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5964 14.3830 2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9824 14.1371 1.6748 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8764 13.9357 2.5571 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1824 13.2926 3.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 13.2733 1.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1463 11.8929 1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9158 10.8082 2.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2979 9.5418 1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9134 9.3589 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1487 10.4497 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7591 11.7132 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2902 8.1141 0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9185 8.0008 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2685 6.5357 -1.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0361 5.7501 -1.4897 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0996 4.4246 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1794 3.8808 -1.8521 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8565 3.6322 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9217 2.2584 -2.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7628 1.5210 -2.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5240 2.1456 -2.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 3.5185 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6156 4.2566 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 1.3506 -2.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0418 1.9799 -1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8861 1.2248 -2.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0035 -0.1364 -2.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2614 -0.6955 -2.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3454 0.0461 -2.3612 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4180 15.2649 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9201 16.2874 2.6967 O 0 0 0 0 0 0 0 0 0 0 0 0 15.9296 13.3490 4.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4584 12.3570 3.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0369 13.2950 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9971 14.4641 5.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1667 16.6254 3.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7592 15.8416 4.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8665 15.7877 2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7067 14.3071 5.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4713 14.1590 4.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2440 14.2874 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4750 14.4467 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4817 13.8727 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8549 13.2004 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4369 10.9512 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1173 8.6949 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6318 10.3105 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9374 12.5619 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8290 8.5998 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2379 8.3590 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8769 6.1517 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8262 6.4603 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1745 6.1840 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8808 1.7748 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8130 0.4588 -2.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4979 4.0019 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 5.3188 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9873 3.0420 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0852 1.6854 -1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -0.7533 -2.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3562 -1.7546 -2.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4517 15.3129 4.0299 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 36 2 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03931637 $$$$ ZINC03931646 -OEChem-08230709463D 73 76 0 1 0 0 0 0 0999 V2000 13.8557 17.3649 3.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9768 15.9221 3.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4914 15.0351 4.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6250 15.4298 2.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4391 15.0195 1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2009 14.5678 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1436 14.5261 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3313 14.9437 3.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5730 15.3888 3.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9246 14.0821 1.6214 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9021 13.9969 2.6161 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3101 12.9766 3.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5908 13.5557 1.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7428 12.1556 1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4389 11.0720 2.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5775 9.7876 1.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0220 9.5855 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3317 10.6743 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1865 11.9569 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1591 8.3230 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6215 8.1904 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7121 6.7072 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3701 6.1196 -1.7437 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2041 4.8146 -2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1678 4.1253 -2.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8504 4.2218 -2.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6778 2.8695 -2.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4160 2.3182 -2.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 3.1099 -2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 4.4618 -1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7427 5.0136 -1.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 2.5153 -2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 3.3109 -1.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 2.7418 -1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5303 1.3943 -2.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3946 0.6637 -2.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 1.2301 -2.2967 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7137 15.3464 3.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4385 15.4227 4.4337 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1583 17.4047 4.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8334 17.7209 4.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4891 17.9967 2.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6742 15.8822 2.4621 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5776 14.0073 4.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4691 15.3912 4.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7940 15.0750 5.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2626 15.0518 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0563 14.2470 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5086 14.9165 4.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7209 15.7092 4.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4331 11.9976 3.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2514 13.2838 4.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5365 12.9216 4.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3461 14.2336 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 13.5762 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 11.2299 3.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 8.9415 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6822 10.5195 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 12.8049 -0.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6065 8.6480 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9249 8.6884 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3389 6.1919 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1482 6.6031 -2.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 6.6696 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5336 2.2566 -2.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 1.2726 -2.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 5.0750 -1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 6.0594 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 4.3570 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 3.3344 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 0.9203 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4840 -0.3853 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 16.4637 2.5287 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 23 64 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 38 39 2 0 0 0 0 38 73 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03931646 $$$$ ZINC03931657 -OEChem-08230709463D 73 76 0 1 0 0 0 0 0999 V2000 13.6986 11.7457 5.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3479 13.2205 5.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2995 13.8308 4.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4856 13.9690 7.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9295 13.3345 5.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8882 12.8477 6.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5871 12.9510 5.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3257 13.5438 4.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3728 14.0263 3.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6716 13.9261 4.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0467 13.6466 3.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 14.1599 2.5560 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6733 13.8174 1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 13.6607 1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5767 12.1628 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1826 11.3453 2.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2278 9.9719 2.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6692 9.4131 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0695 10.2355 0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0174 11.6083 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7146 8.0624 1.4082 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1796 7.5573 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1604 6.0277 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 5.5587 0.3005 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5155 4.2374 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 3.4348 0.2854 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1205 3.7643 0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 2.3950 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 1.9552 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5029 2.8766 0.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 4.2441 0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 4.6861 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1030 2.4018 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9372 3.3268 0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 2.8685 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 1.4989 1.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 0.6373 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1488 1.0999 0.8449 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8553 15.6662 2.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9054 16.2408 3.6603 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6005 11.2124 4.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7245 11.6632 6.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0207 11.3109 6.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0496 14.8815 4.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3254 13.7484 5.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2014 13.2975 3.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8076 13.5342 7.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5115 13.8866 7.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2357 15.0197 6.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0922 12.3866 6.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7741 12.5709 6.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1722 14.4841 2.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4866 14.3062 3.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3427 14.1222 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7229 13.9268 2.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8388 11.7808 3.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9196 9.3338 3.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4177 9.8029 -0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3247 12.2490 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1975 7.9048 -0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5300 7.9144 -0.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7384 5.6725 1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 5.6421 -0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0505 6.1991 0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6574 1.6815 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 0.8965 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 4.9566 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 5.7450 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 4.3864 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0658 3.5614 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4610 1.1093 1.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5444 -0.4293 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7948 16.3697 1.4570 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 51 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 32 68 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 39 40 2 0 0 0 0 39 73 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03931657 $$$$ ZINC03931797 -OEChem-08230709463D 81 85 0 1 0 0 0 0 0999 V2000 -5.3986 6.3353 -7.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 5.8054 -6.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 6.3968 -5.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 5.8749 -4.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5508 4.6672 -4.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3643 4.1881 -3.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1989 4.9186 -3.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2151 6.1241 -4.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 6.6071 -4.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 7.7952 -5.6189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 7.8440 -6.8874 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1429 6.9590 -7.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7993 7.8835 -7.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9440 8.6414 -7.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 8.6839 -8.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6967 7.9557 -10.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 7.1916 -10.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6014 7.1572 -9.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3548 6.4771 -11.2957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 6.5593 -12.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 9.4342 -8.6897 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9517 9.4263 -9.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 9.0796 -6.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1522 10.0284 -6.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0567 6.9169 -4.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 7.9630 -3.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4368 8.7704 -3.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 2.8703 -2.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0753 1.7887 -3.8383 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 1.3042 -4.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4723 1.6388 -3.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5478 0.9592 -4.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3437 -0.0546 -5.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 -0.3946 -5.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 0.2818 -5.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 0.1768 -5.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 1.0972 -4.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 1.2748 -4.4543 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0475 -0.7278 -6.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8598 -1.7222 -5.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 -2.6123 -6.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 -2.5139 -7.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -1.5250 -8.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8776 -0.6319 -7.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5540 5.9140 -8.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2247 6.0472 -6.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3528 7.4221 -7.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2592 6.0935 -7.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 4.7186 -6.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6932 6.1087 -4.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8213 7.4836 -5.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 4.0970 -4.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7258 4.5443 -3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 9.2047 -6.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4362 7.9834 -10.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 6.5621 -9.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3162 6.2016 -11.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 7.5953 -12.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0927 5.9437 -13.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 9.8010 -10.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3008 8.4080 -9.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7997 10.0640 -9.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9133 6.2457 -4.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0553 7.4164 -5.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2894 8.6326 -3.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 7.4634 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 8.0919 -3.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3955 9.3372 -4.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 9.4572 -2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3080 2.7038 -2.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5601 2.8885 -2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 2.4292 -3.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 1.2194 -4.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -0.5815 -5.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9075 -1.1862 -6.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9971 -1.7968 -4.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1285 -3.3858 -6.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8244 -3.2111 -8.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3848 -1.4511 -9.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2459 0.1401 -7.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1287 9.1261 -7.8123 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 52 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 81 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 37 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 33 34 2 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 2 0 0 0 0 39 44 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 76 1 0 0 0 0 41 42 1 0 0 0 0 41 77 1 0 0 0 0 42 43 2 0 0 0 0 42 78 1 0 0 0 0 43 44 1 0 0 0 0 43 79 1 0 0 0 0 44 80 1 0 0 0 0 M CHG 1 81 -1 M END > ZINC03931797 $$$$ ZINC03931798 -OEChem-08230709463D 80 84 0 1 0 0 0 0 0999 V2000 -3.2005 3.5018 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 3.8129 2.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8446 5.0080 2.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4058 5.2792 3.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9234 6.3586 4.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5216 6.6077 5.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6011 5.7776 6.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 4.6966 5.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4861 4.4417 4.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 3.3759 3.6179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 3.6505 2.6029 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0666 4.7279 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 3.1013 3.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 1.8780 3.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 1.3674 4.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 2.0913 3.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 3.3210 3.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 3.8244 2.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 4.0326 2.9176 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0787 3.4535 3.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 0.1615 4.6672 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0065 -0.2994 5.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5610 2.9997 1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3180 2.1706 1.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 3.7920 6.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 4.3956 6.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3468 3.4497 6.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0875 7.7863 6.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2995 7.3753 7.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5976 7.4260 6.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 7.8252 5.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4953 7.7511 5.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3296 7.2752 6.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8057 6.8704 7.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4386 6.9411 7.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6251 6.6183 8.7153 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3488 6.8899 8.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3858 6.7215 9.1082 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 6.1014 9.9369 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1494 5.9223 10.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5936 5.4091 12.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9389 5.0914 12.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7873 5.2954 11.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3360 5.7915 10.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8056 2.5955 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 3.3546 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7772 4.3336 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6908 4.0512 2.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3040 2.9449 2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9722 4.7850 1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 5.8861 1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6428 7.0083 3.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 5.9743 7.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 1.3167 3.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7487 1.6980 4.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 4.7823 2.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 2.4952 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9006 4.1225 3.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0558 3.3011 4.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9223 -1.2712 5.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6275 -0.3917 4.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4616 0.4131 5.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 3.6874 7.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 2.8121 5.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 4.5379 5.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 5.3573 6.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 3.3074 7.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3158 2.4880 6.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 3.8798 6.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 8.1495 7.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 8.5813 5.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4844 8.1970 4.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9122 8.0655 4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3945 7.2199 6.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4596 6.5001 8.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1093 6.1800 10.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 5.2587 12.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3178 4.6886 13.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8347 5.0498 11.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 3.3411 0.1593 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 48 1 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 52 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 7 8 2 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 23 80 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 27 69 1 0 0 0 0 28 29 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 37 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 33 34 2 0 0 0 0 33 74 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 2 0 0 0 0 39 44 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 76 1 0 0 0 0 41 42 1 0 0 0 0 41 77 1 0 0 0 0 42 43 2 0 0 0 0 42 78 1 0 0 0 0 43 44 1 0 0 0 0 43 79 1 0 0 0 0 M CHG 1 80 -1 M END > ZINC03931798 $$$$ ZINC03931946 -OEChem-08230709463D 63 65 0 0 0 0 0 0 0999 V2000 1.9940 6.1420 -5.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 6.3979 -4.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 7.6542 -3.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1196 7.9062 -2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 8.5523 -3.2564 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 9.0306 -4.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3468 9.7335 -4.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0552 10.6895 -6.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 10.3082 -7.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 11.1834 -8.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 12.4436 -8.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3553 12.8269 -7.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6231 11.9498 -6.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4003 8.7482 -5.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0370 7.6125 -6.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0028 6.7063 -6.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3329 6.9407 -6.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6968 8.0792 -5.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7304 8.9828 -5.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 7.3973 -1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 5.8674 -1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 5.3506 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 3.8437 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 3.1657 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 1.7834 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 1.7536 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 3.1410 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 1.0598 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 -0.3662 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 -0.9590 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6519 -0.2347 0.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 6.0006 -4.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8099 5.2470 -6.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1314 6.9963 -6.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6616 5.5436 -3.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 6.5393 -5.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 8.5085 -4.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9556 7.5128 -3.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7067 10.2908 -4.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7680 9.3252 -7.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2985 10.8841 -8.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 13.1287 -8.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7990 13.8115 -7.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2758 12.2493 -5.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9983 7.4314 -6.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 5.8170 -7.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0879 6.2346 -6.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7360 8.2625 -5.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0147 9.8723 -4.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 7.7486 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7902 7.7677 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8045 5.5160 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 5.4970 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 5.7020 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 5.7211 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 3.7171 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 1.2562 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 3.6709 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -0.6908 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.7005 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 -2.2917 0.0078 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 40 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC03931946 $$$$ ZINC03932202 -OEChem-08230709463D 72 76 0 0 0 0 0 0 0999 V2000 0.3298 7.9398 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 7.2795 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 5.7768 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 5.1165 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 3.6365 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 3.0458 -0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 1.7282 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 0.8045 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.5784 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 -1.6754 -0.7581 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 1.2462 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 2.4337 -0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 0.2494 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 -1.0398 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -1.9666 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -1.6171 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 -0.3393 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 0.5953 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5448 1.4656 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 2.7774 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5720 3.0952 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0139 3.8235 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 5.2052 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 5.8778 -2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8273 5.1615 -3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7619 3.7686 -3.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 3.1074 -2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2632 5.8775 -4.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 5.6771 -5.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0085 6.3417 -6.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0793 7.2193 -6.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7501 7.4357 -5.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3507 6.7684 -4.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0639 6.9961 -3.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0845 6.1273 -2.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 0.4547 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -0.1131 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 0.1234 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0247 0.8272 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 7.7752 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 9.0103 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 7.5042 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 7.7151 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 7.4440 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 5.3412 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 5.6123 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 5.5161 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7837 5.2811 1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -1.3123 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -2.9657 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 -2.3450 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -0.0729 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 1.5924 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 2.1726 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 3.7274 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 5.7587 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 6.9567 -2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0285 3.2085 -4.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3047 2.0286 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 4.9980 -5.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 6.1799 -7.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3904 7.7374 -7.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5838 8.1216 -5.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 -0.3387 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0612 0.9541 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1140 0.4090 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3467 -1.1805 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1939 0.7602 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 -0.8293 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2067 1.5934 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 0.1028 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6926 8.1676 -3.0844 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 3 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 39 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03932202 $$$$ ZINC03932202 -OEChem-08230709463D 72 76 0 1 0 0 0 0 0999 V2000 -5.4043 7.3018 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 6.9605 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7537 5.4578 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 5.1165 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 3.6365 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 3.0467 -0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 1.7289 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 0.8067 -0.4089 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3546 -0.5767 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -1.6741 -0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 1.2505 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 2.4384 -0.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 0.2553 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 -1.0341 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -1.9594 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -1.6082 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 -0.3302 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 0.6029 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 1.4651 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 2.7774 0.0208 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.5720 3.0952 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0139 3.8235 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 5.2052 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 5.8778 -2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8273 5.1615 -3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7619 3.7686 -3.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 3.1074 -2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2632 5.8775 -4.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 5.6771 -5.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0085 6.3417 -6.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0793 7.2193 -6.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7501 7.4357 -5.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3507 6.7684 -4.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0639 6.9961 -3.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0845 6.1273 -2.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 0.4544 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 -0.1147 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3486 0.1208 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 0.8255 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 6.7526 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5203 8.3723 0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9077 7.0236 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 7.2387 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4762 7.5096 -0.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2572 5.1796 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1942 4.9087 1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 0.9846 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 5.5870 0.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -1.3080 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 -2.9587 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.3349 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6493 -0.0624 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 1.6002 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 2.1726 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 3.7274 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 5.7587 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 6.9567 -2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0285 3.2085 -4.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3047 2.0286 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 4.9980 -5.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 6.1799 -7.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3904 7.7374 -7.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5838 8.1216 -5.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -0.3383 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 0.9543 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 0.4070 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 -1.1821 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 0.7568 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 -0.8322 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 1.5911 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 0.1015 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6926 8.1676 -3.0844 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 48 1 0 0 0 0 4 5 2 0 0 0 0 5 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 47 1 0 0 0 0 9 10 3 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 39 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03932202 $$$$ ZINC03932202 -OEChem-08230709463D 72 76 0 1 0 0 0 0 0999 V2000 0.3298 7.9398 0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0494 7.2795 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8868 5.7768 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2660 5.1165 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 3.6365 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9471 3.0467 -0.0164 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0649 1.7289 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0428 0.8067 -0.4089 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.3546 -0.5767 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 -1.6741 -0.7663 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 1.2505 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6144 2.4384 -0.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4455 0.2553 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2488 -1.0341 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 -1.9594 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4905 -1.6082 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 -0.3302 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6794 0.6029 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 1.4651 -0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1455 2.7774 0.0208 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.5720 3.0952 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0139 3.8235 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 5.2052 -1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 5.8778 -2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8273 5.1615 -3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7619 3.7686 -3.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3556 3.1074 -2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2632 5.8775 -4.6263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5956 5.6771 -5.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0085 6.3417 -6.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0793 7.2193 -6.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7501 7.4357 -5.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3507 6.7684 -4.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0639 6.9961 -3.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0845 6.1273 -2.4545 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 0.4544 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2865 -0.1147 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3486 0.1208 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0309 0.8255 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8475 7.7752 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2139 9.0103 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 7.5042 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6301 7.7151 -0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5671 7.4440 1.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3060 5.3412 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 5.6123 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 0.9846 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 5.3598 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2980 -1.3080 0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 -2.9587 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2881 -2.3349 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6493 -0.0624 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8396 1.6002 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1433 2.1726 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7424 3.7274 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8181 5.7587 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5298 6.9567 -2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0285 3.2085 -4.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3047 2.0286 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7571 4.9980 -5.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 6.1799 -7.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3904 7.7374 -7.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5838 8.1216 -5.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1882 -0.3383 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0499 0.9543 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 0.4070 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3401 -1.1821 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1993 0.7568 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 -0.8322 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 1.5911 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3025 0.1015 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6926 8.1676 -3.0844 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 48 1 0 0 0 0 4 5 2 0 0 0 0 5 20 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 19 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 47 1 0 0 0 0 9 10 3 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 39 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03932202 $$$$ ZINC03932202 -OEChem-08230709463D 72 76 0 0 0 0 0 0 0999 V2000 -7.1984 -0.2017 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6568 1.2153 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1281 1.1900 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5865 2.6071 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0809 2.5820 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3829 1.4951 -0.2109 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 1.7282 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 0.8045 -0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -0.5784 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 -1.6754 -0.7581 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 1.2462 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6168 2.4337 -0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 0.2494 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2423 -1.0398 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2625 -1.9666 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4890 -1.6171 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6991 -0.3393 -1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 0.5953 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 3.2088 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 3.6827 0.1295 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 5.0588 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 5.1936 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6276 5.0994 2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1032 5.2173 3.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 5.4430 4.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8476 5.5423 4.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 5.4170 2.8045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7190 5.5770 5.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2391 4.7408 6.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7080 4.8728 8.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6647 5.8270 8.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1568 6.6612 7.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6906 6.5465 6.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2134 7.4355 4.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5261 7.7019 4.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 3.8986 -1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3541 5.2026 -0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 4.9675 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 3.5279 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8153 -0.8509 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2874 -0.1836 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8783 -0.5800 -1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9770 1.5936 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0398 1.8646 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8080 0.8116 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7451 0.5407 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8802 2.9541 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9696 3.2563 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2870 -1.3123 0.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1050 -2.9657 0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 -2.3450 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6588 -0.0729 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8507 1.5924 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9212 5.7425 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5548 5.3014 -0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 4.9295 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1625 5.1394 3.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1541 5.7167 4.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3252 5.4939 2.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 3.9914 6.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3297 4.2248 8.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0277 5.9179 9.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9029 7.4027 7.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6420 3.2751 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 4.1239 -1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3175 6.0307 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 5.4176 -0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 5.6815 1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 5.0685 1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7212 3.4879 2.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 2.8361 1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4532 7.9521 5.1066 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 20 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 10 3 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 39 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03932202 $$$$ ZINC03932261 -OEChem-08230709463D 79 84 0 0 0 0 0 0 0999 V2000 -4.3842 4.8835 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 3.7341 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 2.8666 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4252 1.7631 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6187 0.7328 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9627 0.0784 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0761 0.5920 1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3103 -0.0000 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4318 -1.1246 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3052 -1.6409 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0772 -1.0369 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7534 -1.7691 0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2205 -2.0509 -0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4500 -2.6551 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2302 -2.9758 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7859 -2.6992 1.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5448 -2.0938 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0637 -1.7956 2.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9020 -1.2284 3.1217 N 0 5 0 0 0 0 0 0 0 0 0 0 -6.8663 -1.1422 4.4076 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9488 -1.6371 4.8969 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7030 -2.0459 3.9346 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 2.2324 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0551 1.4407 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 2.3111 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 3.5566 0.0953 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 3.4805 0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 4.7822 0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8177 5.0175 1.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 6.3241 1.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 6.3514 1.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 7.5507 1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9148 8.7212 2.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5373 8.6931 2.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8586 7.4946 2.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5704 1.9394 -0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3814 2.5521 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 2.2050 -1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2436 1.2406 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4395 0.6255 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1097 0.9698 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5537 0.8980 -0.5032 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3233 1.5695 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 -0.0141 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -0.7445 0.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3926 5.5015 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3814 4.4782 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0864 5.4896 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 4.1394 -1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 3.1279 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3762 2.4613 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0812 3.4728 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8334 -0.0183 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 1.1927 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9799 1.4604 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1796 0.4043 1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3932 -2.5120 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2037 -1.4360 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6191 -1.8002 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8075 -2.8753 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1923 -3.4450 -0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3997 -2.9513 2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 4.6812 -0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8669 5.6274 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 5.0535 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 4.2041 2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4820 5.4363 1.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6900 7.5727 1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4450 9.6577 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 9.6076 2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7823 7.4727 2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 3.2990 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3397 2.6806 -1.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8572 -0.1240 1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 0.4906 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8918 1.3757 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3155 2.6419 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3496 1.2032 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -0.5415 -1.5549 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 2 49 1 0 0 0 0 2 50 1 0 0 0 0 3 4 1 0 0 0 0 3 51 1 0 0 0 0 3 52 1 0 0 0 0 4 5 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 53 1 0 0 0 0 5 54 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 55 1 0 0 0 0 8 9 1 0 0 0 0 8 56 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 57 1 0 0 0 0 11 58 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 59 1 0 0 0 0 14 15 1 0 0 0 0 14 60 1 0 0 0 0 15 16 2 0 0 0 0 15 61 1 0 0 0 0 16 17 1 0 0 0 0 16 62 1 0 0 0 0 17 18 1 0 0 0 0 18 22 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 36 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 40 2 0 0 0 0 39 42 1 0 0 0 0 40 41 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 42 43 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 44 45 2 0 0 0 0 44 79 1 0 0 0 0 M CHG 2 19 -1 79 -1 M END > ZINC03932261 $$$$ ZINC03932308 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 2.2349 11.0568 1.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7464 9.6586 1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 9.4454 2.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9766 7.6614 2.0601 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 7.3872 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 8.6135 0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9932 6.2127 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 5.0184 1.0871 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7574 5.2281 1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 4.5245 2.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 5.0798 2.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4511 3.9470 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 3.6011 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 2.3778 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7961 2.0604 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 2.9642 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 4.1896 -0.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 4.5070 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 4.4706 -1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5807 3.7631 -2.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 4.2458 -3.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6812 5.4307 -3.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9898 6.1355 -2.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 5.6555 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2067 2.7777 0.3436 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6211 2.9817 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 1.6493 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8199 1.8644 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5346 1.7477 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9022 1.9497 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5612 2.2588 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8427 2.3707 1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4713 2.1726 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4849 2.6743 2.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6833 2.7734 4.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9073 2.4528 0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5794 2.3218 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8211 10.4383 2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 11.3406 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0757 11.7494 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6902 11.0919 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 1.6699 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1369 1.1046 0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 2.7145 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 4.8973 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 5.4626 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0322 2.8351 -2.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7335 3.6950 -4.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9926 5.8056 -4.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5424 7.0611 -2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8331 6.2060 -0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9318 3.3784 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 3.6899 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0177 1.2526 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 0.9411 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0227 1.5025 -1.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4575 1.8623 -1.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9113 2.2585 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3180 3.0198 4.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9354 3.5549 3.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1852 1.8210 4.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6456 2.5010 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4279 1.3153 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1774 3.0492 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5032 10.6236 3.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 10.0369 2.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8006 11.3726 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7669 3.4675 3.0066 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 10 68 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03932308 $$$$ ZINC03932311 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 -4.7202 2.7988 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4808 3.0791 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3127 3.7295 2.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7250 3.7611 3.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 3.1394 3.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3905 2.7263 2.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6501 2.9672 4.2913 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 3.4959 5.5706 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6413 4.3711 5.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 2.4484 6.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 1.3331 5.9109 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7368 3.8968 6.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 2.7050 6.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6357 2.0900 7.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 0.9938 7.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 0.5190 6.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 1.1372 5.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1634 2.2302 5.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 5.0006 5.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1681 5.4964 6.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 6.5056 5.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 7.0262 4.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 6.5340 3.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 5.5213 4.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 4.3548 7.6343 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8713 5.5489 7.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2542 5.8990 9.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0819 7.1583 9.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 8.3895 9.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 9.5479 9.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5979 9.4761 9.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2208 8.2366 8.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4583 7.0797 8.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5748 8.1610 8.8910 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1452 6.8554 8.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3419 10.6145 9.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6349 11.8509 9.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6545 4.3138 1.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2257 1.8392 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 2.7676 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 3.5869 -0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1464 2.4637 8.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3425 0.5110 8.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5148 -0.3347 6.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 0.7665 4.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 2.7134 4.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 5.0927 6.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 6.8904 5.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 7.8177 3.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3885 6.9410 2.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5362 5.1370 4.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 6.3663 7.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 5.3931 7.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8323 5.0817 9.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 6.0548 9.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3883 8.4465 9.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7320 10.5086 9.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9393 6.1164 8.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2296 6.9377 8.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7568 6.3635 7.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8843 6.2692 9.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3452 12.6776 9.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0739 11.8622 10.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9464 11.9559 8.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4308 3.5650 1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8534 5.1813 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6497 4.6175 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2714 2.7545 7.5562 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 10 68 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 36 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03932311 $$$$ ZINC03932434 -OEChem-08230709463D 76 80 0 1 0 0 0 0 0999 V2000 5.8740 2.6375 1.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8775 1.8017 2.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4687 2.0078 1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2489 0.3445 2.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 -0.3947 3.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7983 -1.7312 3.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 -2.3290 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 -1.5914 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3802 -0.2531 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 0.5525 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5005 0.9451 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2709 1.8624 -2.2768 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6489 2.7058 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5787 1.0917 -3.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1825 -0.0290 -3.9145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5547 -0.7429 -4.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 -0.3415 -5.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7051 0.7890 -4.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 1.5082 -3.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3873 1.2242 -5.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7747 0.5336 -6.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 0.9719 -6.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1621 0.2441 -7.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 0.6366 -8.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9766 1.7815 -7.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 2.2425 -8.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7748 3.3537 -7.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 4.0390 -6.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 3.6180 -6.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2969 2.4761 -6.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 2.0441 -6.2881 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 3.7966 -8.0351 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 2.4739 -2.8842 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4593 3.5533 -1.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7519 4.2437 -1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8668 5.7497 -1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6675 5.2182 -3.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0256 3.4066 -1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2025 2.9876 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4618 3.4199 0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9102 2.2103 3.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7140 2.4671 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7275 3.6940 1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8904 2.3470 1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7348 1.6452 2.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 3.0691 1.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3648 1.4558 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 0.0722 4.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9612 -2.3087 3.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1951 -3.3735 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8137 -2.0595 -0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5876 1.4524 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 -0.0445 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0287 0.0479 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0966 1.4685 -0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1484 -0.3480 -3.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0319 -1.6164 -5.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 -0.8997 -6.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 2.3857 -3.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9137 2.0983 -4.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -0.3405 -6.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 -0.6260 -8.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8749 0.0880 -9.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 1.7202 -8.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5604 4.9168 -6.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3903 4.1591 -5.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7025 4.3059 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6510 2.9574 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0215 6.2486 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8500 6.1444 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5196 5.2633 -3.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6911 5.3675 -3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9460 2.5205 -2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8847 3.9994 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7748 2.1073 3.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1831 2.1340 -0.0866 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 41 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 17 18 2 0 0 0 0 17 58 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 59 1 0 0 0 0 20 21 2 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 22 31 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 32 1 0 0 0 0 28 29 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 40 2 0 0 0 0 39 76 1 0 0 0 0 41 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03932434 $$$$ ZINC03932706 -OEChem-08230709463D 74 78 0 1 0 0 0 0 0999 V2000 3.1515 7.3142 -3.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 7.4257 -3.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 8.2483 -1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 8.1037 -4.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 9.4147 -4.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 10.0364 -5.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 9.3472 -5.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1608 8.0349 -5.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 7.4147 -4.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5149 5.9855 -4.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 5.9547 -2.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4397 4.5158 -2.2979 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1205 4.1062 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 4.5008 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 5.0219 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0545 5.0130 1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 4.4842 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9898 3.9561 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 3.9731 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3402 3.3893 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9320 3.3788 1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2766 2.8144 1.9603 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0221 2.7054 3.0530 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2250 2.1683 3.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7120 1.7027 1.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3439 2.0833 0.7267 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.0427 2.0620 4.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3139 1.4931 4.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0691 1.3924 5.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5695 1.8651 6.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3083 2.4358 6.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5442 2.5362 5.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3147 1.7696 7.6672 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 3.5097 -2.2384 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5435 1.8120 -2.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4041 1.2447 -3.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 0.7478 -2.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 1.3845 -0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1715 1.9021 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 2.5449 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2957 6.1187 -2.7738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5599 8.3121 -3.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8232 6.7455 -3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 6.8057 -4.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9434 8.2581 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6596 7.8034 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1912 9.2694 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 9.9530 -4.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 11.0604 -5.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 9.8328 -6.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 7.4951 -5.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4280 5.4394 -4.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 5.5198 -4.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9710 6.5783 -2.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 6.3341 -1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4590 5.4373 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5351 5.4214 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7901 4.4780 2.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 3.5709 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8559 2.9819 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4164 3.7861 2.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6598 1.2355 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7059 1.1284 3.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0528 0.9482 5.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9228 2.8029 7.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5614 2.9819 5.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2125 0.5670 -2.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6025 1.8916 -4.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1654 -0.2569 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 1.0681 -3.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8540 1.7936 -0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 0.2965 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 5.6231 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 1.6491 1.6335 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 41 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 56 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 17 18 2 0 0 0 0 17 58 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 59 1 0 0 0 0 20 21 2 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 34 35 1 0 0 0 0 35 37 1 0 0 0 0 35 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 40 2 0 0 0 0 39 74 1 0 0 0 0 41 73 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC03932706 $$$$ ZINC03932708 -OEChem-08230709463D 78 82 0 1 0 0 0 0 0999 V2000 2.2529 7.9851 -2.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 6.9748 -2.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4463 6.4269 -1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 7.6535 -3.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 9.0156 -3.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 9.6379 -4.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 8.8984 -5.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6288 7.5359 -5.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7435 6.9142 -4.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8415 5.4295 -4.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 5.1386 -3.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1187 3.6322 -2.8317 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1731 3.1078 -3.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 3.3331 -2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5413 3.9452 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 3.6769 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6242 2.7967 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 2.1750 -1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2993 2.4548 -2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4539 1.2335 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5560 0.9696 -1.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5624 0.0323 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7006 -0.3621 -1.4895 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4978 -1.2190 -2.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1401 -1.7219 -3.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5789 -0.8891 -3.5791 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.7681 -1.6408 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6078 -2.5472 -2.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7858 -2.9410 -1.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1404 -2.4276 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3088 -1.5208 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1270 -1.1271 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3045 -2.8133 0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.1125 -3.7491 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6511 3.0789 -1.9203 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7728 1.2692 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7031 0.5785 -3.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4790 0.4827 -2.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6891 0.6522 -0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 1.3922 0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7748 2.3396 0.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8505 5.8994 -3.3582 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7693 8.7638 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 7.4770 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7379 8.4341 -3.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 5.5932 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 6.0836 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 7.2136 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0901 9.5932 -3.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 10.7019 -4.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2358 9.3847 -5.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3905 6.9575 -5.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 5.0747 -3.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9887 4.9175 -4.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9461 5.4867 -3.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 5.6566 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7998 4.6354 -0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 4.1583 0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5067 2.5880 0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1543 1.9812 -3.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3112 0.7546 -3.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6987 1.4485 -0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6584 -2.4263 -3.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3344 -2.9438 -3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4347 -3.6467 -1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5872 -1.1233 1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4805 -0.4212 0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0097 -3.9715 0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3961 -3.3225 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5479 -4.6673 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3102 -0.3155 -3.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 1.2115 -4.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6498 -0.4743 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3755 1.0530 -2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7256 0.7258 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -0.3961 -0.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3511 6.1740 -4.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2027 0.9987 1.4989 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 42 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 50 1 0 0 0 0 7 8 2 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 17 18 2 0 0 0 0 17 59 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 60 1 0 0 0 0 20 21 2 0 0 0 0 20 61 1 0 0 0 0 21 22 1 0 0 0 0 21 62 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 36 38 1 0 0 0 0 36 37 1 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 40 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 40 41 2 0 0 0 0 40 78 1 0 0 0 0 42 77 1 0 0 0 0 M CHG 1 78 -1 M END > ZINC03932708 $$$$ ZINC03932709 -OEChem-08230709463D 70 74 0 1 0 0 0 0 0999 V2000 1.5174 6.3328 -4.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 7.4133 -3.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 8.5900 -2.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 7.8892 -3.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 9.1378 -4.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5451 9.5741 -5.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6610 8.7619 -5.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6498 7.5115 -4.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 7.0772 -3.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5161 5.7160 -3.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1972 5.7959 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2045 4.4099 -1.3322 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6717 3.6948 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9820 4.4624 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 5.2810 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 5.3356 2.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3995 4.5740 2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8378 3.7452 1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 3.6990 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0517 2.9284 1.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7422 2.9789 2.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9508 2.1657 2.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5172 1.3376 1.9394 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6299 0.6484 2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3296 -0.2680 1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4564 -0.8841 1.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9658 -0.6442 3.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3134 0.2435 3.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1743 0.8717 3.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0378 2.0489 4.2100 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 3.8935 -0.9899 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6623 2.1664 -0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3781 1.2010 -1.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1388 1.1122 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8525 1.9530 1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 2.8931 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8444 3.5795 1.2068 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4327 6.8723 -1.9127 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9078 6.7727 -4.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3389 5.9101 -3.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8054 5.5458 -4.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2490 9.3870 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 8.2604 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 8.9610 -3.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4516 9.7722 -4.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5523 10.5493 -5.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5398 9.1026 -5.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 6.8752 -4.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4864 5.3814 -3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0532 5.0092 -3.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2225 6.1442 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6519 6.4920 -1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6643 5.8800 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9216 5.9765 2.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9503 4.6176 3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4555 3.0641 -0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3879 2.2890 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4059 3.6184 3.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9632 -0.4803 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9688 -1.5779 1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8630 -1.1458 3.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6964 0.4410 4.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 0.4138 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7513 1.6036 -2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 0.2666 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 1.4568 -2.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8908 2.1504 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 0.9236 1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 7.5034 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0336 2.9677 3.1403 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 34 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 70 1 0 0 0 0 38 69 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03932709 $$$$ ZINC03932716 -OEChem-08230709463D 74 78 0 1 0 0 0 0 0999 V2000 -12.0078 6.4557 3.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7546 5.4176 2.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2538 5.3328 1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2558 4.0721 2.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7176 3.9097 4.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1777 2.6758 4.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1760 1.6039 3.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7192 1.7675 2.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2541 3.0005 1.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7510 3.1776 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3662 2.5406 0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9031 2.6219 -1.1607 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.6538 2.1667 -1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5963 1.8872 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4618 2.3556 -0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2574 1.6879 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 0.5491 -1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3203 0.0699 -2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5324 0.7534 -2.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2451 -1.1454 -3.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 -1.7978 -3.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0001 -3.0077 -4.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9563 -3.6027 -4.7045 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7459 -4.7179 -5.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6822 -5.4502 -6.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3073 -6.5667 -6.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9962 -7.0359 -6.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0488 -6.3471 -6.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4213 -5.2182 -5.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 -4.0495 -4.3576 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6493 -8.1563 -7.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6824 -8.8090 -8.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6778 4.3603 -1.6274 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.4681 4.3076 -3.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9747 5.5056 -4.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7302 4.1752 -4.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2019 3.6069 -3.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9907 4.3938 -3.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1274 5.4286 -2.8866 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4447 5.8031 1.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4229 6.2013 4.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7134 7.4418 2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0674 6.4634 3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0842 4.6941 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8655 6.3309 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7425 4.9130 2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7193 4.7472 4.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5388 2.5491 5.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5358 0.6398 3.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7220 0.9312 1.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6853 4.2407 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4395 2.6964 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4161 1.4960 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6595 3.0733 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5171 3.2466 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3764 2.0596 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2384 0.0288 -1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4173 0.3918 -2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1286 -1.5132 -3.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1915 -1.4299 -2.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7083 -5.1167 -6.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0443 -7.1040 -7.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 -6.6956 -6.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4776 -9.1165 -7.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0854 -8.1220 -9.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2721 -9.6863 -8.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4340 6.3255 -3.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4062 5.7944 -5.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6584 3.5893 -5.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6865 4.1194 -3.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1522 2.6035 -3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2255 3.5419 -5.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4029 5.8769 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7601 3.9451 -3.7882 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 17 18 2 0 0 0 0 17 57 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 31 32 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 37 72 1 0 0 0 0 38 39 2 0 0 0 0 38 74 1 0 0 0 0 40 73 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC03932716 $$$$ ZINC03932812 -OEChem-08230709463D 74 80 0 0 0 0 0 0 0999 V2000 -7.9368 -1.7332 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3795 -0.8274 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9960 -1.2190 -1.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3618 -0.4063 -3.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7418 0.7855 -3.4242 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9630 1.2250 -4.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9385 2.4053 -5.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0150 2.5661 -6.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 1.5569 -6.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0934 0.3762 -5.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0303 0.2073 -4.7145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3070 -0.8098 -3.8214 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 -2.0881 -3.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2193 -3.0859 -4.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2556 -3.8968 -4.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8345 -4.8158 -5.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3801 -4.9261 -6.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3265 -4.1081 -6.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7550 -3.1833 -5.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0898 -4.4306 -8.1141 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9108 -5.3807 -8.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7279 -5.7246 -7.4456 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7793 -6.7446 -7.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2287 -8.0435 -6.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0763 -8.1104 -6.5781 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9488 -5.9902 -9.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5383 -5.2557 -10.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5717 -5.8316 -12.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0213 -7.1307 -12.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4342 -7.8627 -11.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4007 -7.3001 -9.9996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 1.7453 -7.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9028 1.1835 -7.5722 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2514 1.5697 -8.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9896 1.2771 -9.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5996 1.8384 -10.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 2.7000 -11.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6914 3.0038 -10.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 2.4430 -9.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2591 2.5376 -8.6374 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4444 3.3369 -8.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9349 3.4995 -4.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4976 -1.4542 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0197 -1.6198 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6901 -2.7710 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2966 -0.9407 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6262 0.2104 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0685 -1.0259 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8214 -2.2790 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0012 3.4790 -6.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3759 -0.4029 -5.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6738 -2.4600 -2.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5504 -1.9456 -3.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6110 -3.8077 -3.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6407 -5.4441 -4.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 -2.5470 -6.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1279 -6.8879 -8.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6112 -6.4206 -6.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1918 -4.2398 -10.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2501 -5.2656 -13.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0497 -7.5754 -13.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7837 -8.8764 -11.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7233 -7.8725 -9.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3250 0.6080 -8.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3754 1.6097 -10.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 3.1358 -12.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3437 3.6749 -11.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3846 4.2968 -8.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4915 3.5024 -10.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3391 2.8062 -8.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8266 3.3458 -5.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2065 3.4784 -3.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4924 4.4658 -5.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0200 -9.1247 -6.8544 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 12 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 74 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 40 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC03932812 $$$$ ZINC03932894 -OEChem-08230709463D 60 63 0 1 0 0 0 0 0999 V2000 4.8035 4.1714 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4791 3.4534 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 2.0733 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 1.4733 0.1726 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 2.1765 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 3.4985 0.2402 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2811 4.1656 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2873 5.5196 0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0171 6.1740 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0646 1.5266 0.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 0.0994 0.1008 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8824 -0.2166 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0172 -0.4592 1.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1385 0.2818 2.4471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2499 -0.4181 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 -0.0991 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 -1.1178 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4743 -0.8256 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7749 0.4862 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9346 1.5053 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7938 1.2127 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3285 0.2453 -2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -0.2113 -3.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 0.3941 -4.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4721 1.4628 -4.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2547 1.9228 -3.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 1.3140 -2.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1433 -1.8330 -0.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 -2.3960 -1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0499 -3.8991 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2561 -4.5515 -2.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 -5.9299 -2.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8555 -6.6566 -1.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6538 -6.0045 -0.6647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7508 -4.6258 -0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1299 4.3857 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6946 5.1056 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5438 3.5423 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3337 1.4909 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1648 7.2531 0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4653 5.9197 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 5.8485 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 -2.1422 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1310 -1.6217 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6663 0.7149 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1696 2.5302 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1376 2.0089 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 -1.0435 -2.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0059 0.0350 -5.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5279 1.9387 -5.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9221 2.7580 -3.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7942 1.6736 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 -2.0950 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 -2.0395 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -3.9840 -3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 -6.4393 -3.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7794 -7.7337 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2014 -6.5723 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3744 -4.1164 0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1216 -1.7800 1.6955 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 13 14 2 0 0 0 0 13 60 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 2 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03932894 $$$$ ZINC03933141 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 7.2378 0.6795 4.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8685 -0.6785 3.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5790 -1.1883 4.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6616 -0.5316 2.2367 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4414 -1.2454 1.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2587 -1.1163 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0507 -1.8398 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8193 -1.6647 -2.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 -0.7894 -2.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0869 -0.1174 -1.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2623 -0.2431 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4657 0.4855 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 0.3336 1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4148 1.4071 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7170 2.3527 -1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7383 3.2111 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 3.1362 -1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 2.1995 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 1.3311 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7632 2.1248 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 1.1851 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 1.1202 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 1.9820 1.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5012 2.9203 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2205 2.9940 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5664 3.8599 0.0473 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2654 4.5224 1.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5759 3.0874 -0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6496 3.2693 -2.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5726 2.5574 -2.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4283 1.6707 -2.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3578 1.4924 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4319 2.2010 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9665 4.8646 -0.7729 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2088 -1.8611 4.0319 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7927 -3.1413 3.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4192 -1.3098 3.5316 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3005 -1.8975 5.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4324 1.3901 4.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 0.5732 5.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1564 1.0427 3.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3160 -2.1558 3.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7287 -1.2946 5.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 -0.4778 4.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2004 -1.9103 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8201 -2.5140 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4092 -2.2041 -2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -0.6605 -3.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0788 0.8914 2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 2.4129 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9764 3.9412 -2.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 3.8077 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 0.6007 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2071 0.5091 1.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 0.3924 2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8142 1.9246 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 3.7238 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5353 5.0812 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0359 5.2020 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 3.7561 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9838 3.9650 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6275 2.6965 -3.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1517 1.1171 -2.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0263 0.7996 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 2.0619 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5044 4.5158 -1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3446 -2.2291 6.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0856 -2.5870 6.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5263 -0.8984 6.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 35 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 13 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 11 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 49 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 34 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > ZINC03933141 $$$$ ZINC03933417 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 1.3152 8.8872 -6.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8052 8.6389 -7.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 7.3481 -7.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 6.2935 -6.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 6.5491 -5.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 7.8445 -5.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2230 4.9041 -7.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 4.6577 -8.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 2.8761 -8.4667 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 2.6410 -6.8477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 3.8837 -6.4996 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0075 1.4650 -6.1456 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 0.1888 -6.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -0.4163 -7.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 -1.2694 -6.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5465 -1.8223 -7.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 -1.5279 -9.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3226 -0.6710 -9.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3167 -0.1208 -8.8952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6867 -2.1209 -9.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 -1.8624 -11.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 -2.9479 -9.3804 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 -3.5355 -10.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5402 -4.4281 -9.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6292 -5.0325 -10.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6892 -4.7756 -11.3632 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3516 1.4966 -4.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 0.3395 -4.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6095 0.3676 -2.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0494 1.5594 -2.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1416 2.7181 -3.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7951 2.6853 -4.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6447 1.5929 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 1.3704 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5107 1.3647 1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 2.0543 1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7252 1.4609 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 1.8790 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 9.8989 -5.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9557 9.4568 -8.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 7.1554 -8.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 5.7354 -4.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 8.0443 -4.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0929 5.3489 -9.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3567 0.3572 -7.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7157 -0.4914 -5.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5149 -1.4996 -5.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -2.4846 -7.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 -0.4390 -10.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0454 0.5424 -9.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 -3.1542 -8.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2553 -2.7400 -10.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 -4.1320 -11.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 -5.2236 -8.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9878 -3.8316 -8.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6895 -0.5822 -4.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 -0.5313 -2.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2946 3.6405 -2.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 3.5824 -5.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 1.1804 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6236 0.3353 1.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 1.8953 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3676 1.8829 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7473 3.1249 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7445 1.8397 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 0.3737 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2798 2.9461 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 1.3219 -1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5326 -5.8562 -9.6299 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 69 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03933417 $$$$ ZINC03934867 -OEChem-08230709463D 62 65 0 1 0 0 0 0 0999 V2000 1.3677 18.8642 2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4914 18.3991 1.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7539 17.0673 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8813 16.1402 1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 16.6155 2.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 17.9971 2.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1327 15.6860 3.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 14.3572 3.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 13.9575 2.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1132 14.8262 1.8419 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6117 12.4872 2.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6019 11.7330 2.9522 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 10.3803 2.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 9.5864 3.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0779 8.2116 3.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9972 7.6267 2.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 8.4160 2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 9.7910 2.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 6.1267 2.9092 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3114 5.6775 3.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 5.6245 1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 4.0947 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1499 3.5924 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0856 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3780 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2093 -0.6791 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 0.0294 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 1.4114 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 -2.5699 -0.0229 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 5.6642 3.7028 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4955 6.1886 5.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7600 5.8530 6.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5851 6.2887 7.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 6.8137 8.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 19.9265 2.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 19.1072 0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6288 16.7237 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 18.3695 3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 16.0139 3.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4908 13.6176 3.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5814 12.2825 2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6360 12.2038 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0526 10.0427 4.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 7.5931 4.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7844 7.9570 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 10.4069 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 6.0030 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 5.9781 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2767 3.7162 1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0564 3.7410 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 3.9709 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 3.9460 -0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 1.9051 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 -0.5568 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 -0.4972 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9647 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3201 7.2638 5.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6436 5.6675 5.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 4.7777 6.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6120 6.3740 5.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 6.0934 8.5384 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03934867 $$$$ ZINC03935263 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 -4.4829 -2.5155 -2.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3985 -1.2086 -2.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7692 -0.8848 -1.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3892 -1.3571 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2793 -0.5120 -0.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3403 -0.6586 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 -1.6623 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 -2.4604 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5687 -2.2816 -0.0661 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9735 -3.5193 1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9107 -4.2270 2.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 -5.2081 3.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -5.4988 3.8111 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 -4.8043 3.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2813 -3.8167 2.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 -1.8700 2.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 -2.3472 1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5569 -2.5336 2.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 -2.2588 4.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 -1.7907 4.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -1.5947 3.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1479 0.2147 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 0.1207 -0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9629 0.9370 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 1.8495 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 1.9468 1.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0220 1.1350 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1713 2.6469 0.3905 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0917 0.5208 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 0.1959 -3.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 1.2506 -4.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9211 1.3894 -4.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8900 0.8076 -5.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 1.8172 -6.4416 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7556 1.9362 -6.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 1.3115 -7.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 2.2430 -8.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4753 3.2120 -8.6751 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3452 3.0766 -5.9259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6111 2.4827 -3.7116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7895 -3.3233 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2130 -2.4080 -3.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5064 -2.7461 -3.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -0.4008 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7090 0.0462 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4992 -0.7774 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0758 -1.6926 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 -4.0044 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3354 -5.7535 3.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6460 -6.2710 4.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 -5.0353 3.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1086 -3.2750 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 -2.5663 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 -2.8992 2.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8639 -2.4099 5.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4038 -1.5778 5.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 -1.2285 3.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 -0.5932 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 0.8647 -1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 2.6592 2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 1.2114 1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8823 1.5411 -1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 -0.8244 -3.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 0.7546 -4.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 -0.1744 -5.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2215 1.2771 -7.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 0.3119 -7.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5172 3.0457 -5.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 2.4333 -3.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0634 1.9963 -9.6940 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 40 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 39 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03935263 $$$$ ZINC03935412 -OEChem-08230709463D 76 81 0 0 0 0 0 0 0999 V2000 -2.1966 -3.0797 4.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2025 -1.9846 4.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0906 -1.6596 2.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 -0.5644 2.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9863 -0.2443 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3089 -1.0537 0.0107 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0891 -0.4577 -1.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5971 0.8062 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 0.9167 0.4756 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0691 2.0795 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5807 1.9773 1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0890 1.0894 2.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2736 0.9531 2.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1873 1.7383 1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 2.7035 0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 2.8034 0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 3.7294 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 4.5131 -0.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 4.4126 -0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 3.5259 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 1.6011 2.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4148 2.3639 1.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 1.7888 -1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 1.4653 -3.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2604 0.0249 -3.5965 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6732 -0.2623 -4.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2245 -0.1452 -5.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5588 -0.4633 -5.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2765 -0.8830 -4.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0569 -0.8375 -3.0651 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9700 2.4791 -4.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 3.6425 -3.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8956 2.1573 -5.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6152 3.1490 -6.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3220 3.6406 -6.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 4.6473 -7.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 5.1700 -8.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3362 4.6819 -8.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 3.6683 -7.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2404 5.4110 -9.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 6.0841 -10.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9973 6.2603 -9.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2763 -3.3112 5.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4097 -3.9751 4.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -2.7331 4.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -1.0892 4.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2119 -2.3312 4.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 -2.5549 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0812 -1.3130 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8834 0.3309 3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1059 -0.9111 2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2634 -0.8857 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 2.9902 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 2.1079 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 0.4700 2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6263 0.2339 3.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 3.8189 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 5.2239 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 5.0462 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 3.4581 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0019 2.7950 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 -0.6242 -2.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 -0.1601 -4.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 0.1920 -6.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0226 -0.3784 -6.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3164 -1.1700 -4.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 3.2359 -5.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0355 5.0296 -7.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 3.2838 -7.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 4.7047 -9.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 6.1639 -8.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1130 5.4353 -10.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6802 7.0505 -10.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 7.2415 -8.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 6.1340 -9.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 0.6295 2.9487 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 55 1 0 0 0 0 13 14 1 0 0 0 0 13 56 1 0 0 0 0 14 15 2 0 0 0 0 14 21 1 0 0 0 0 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 57 1 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 19 20 2 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 2 0 0 0 0 21 76 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 31 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 30 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 29 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 42 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03935412 $$$$ ZINC03935413 -OEChem-08230709463D 70 74 0 0 0 0 0 0 0999 V2000 -8.5848 -2.6746 1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9626 -2.6677 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4502 -2.8690 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 -2.8620 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 -3.0604 -0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 -4.2172 -0.7024 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4121 -4.0340 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1868 -2.6742 -0.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4302 -2.0747 -0.5631 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7078 -0.6374 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7142 -0.0709 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5209 0.2798 -2.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 0.7945 -3.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7259 0.9712 -4.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9268 0.6201 -3.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9137 0.1016 -2.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 1.5266 -5.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 1.6788 -6.4258 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -2.0253 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -2.7527 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0655 -4.2099 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3347 -5.0565 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5126 -5.5530 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 -6.3170 -2.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -6.5382 -3.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 -5.6592 -2.1845 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 -2.1439 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -0.9669 -0.4805 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -2.8676 0.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -2.2702 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2476 -1.3567 0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 -0.7531 0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2327 -1.0546 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7618 -1.9644 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5352 -2.5759 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7678 -2.1190 -2.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0867 -1.5445 -1.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5873 -0.5362 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6623 -2.5312 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3809 -3.6299 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1546 -1.8678 2.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1666 -1.7124 -0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3929 -3.4745 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2463 -3.8243 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0200 -2.0621 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0319 -1.9068 -1.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 -3.6689 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 -4.8082 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 -0.4735 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 -0.1417 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 0.1464 -1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 1.0636 -4.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8637 0.7539 -4.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8418 -0.1707 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8689 -0.9517 -0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -4.4490 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 -4.4125 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 -5.3570 -0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 -6.7276 -2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1735 -7.1000 -4.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 -1.1189 1.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8425 -0.0422 1.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1694 -3.2899 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 -3.1716 -2.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4493 -1.5523 -3.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6845 -2.3285 -1.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6513 -1.0379 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4892 0.4559 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2708 -0.5079 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5717 1.8642 -6.4320 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 70 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 38 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03935413 $$$$ ZINC03935568 -OEChem-08230709463D 76 79 0 0 0 0 0 0 0999 V2000 -2.9400 9.6961 -2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0456 8.7328 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 9.2595 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0813 7.3530 -1.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 8.6023 0.3853 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 7.9909 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6986 6.5815 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0065 5.3720 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7024 4.1815 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0864 4.1846 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7796 5.3710 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 6.5818 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5013 7.8984 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 8.7279 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 10.2339 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 10.7691 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6166 10.2228 2.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1223 10.3220 2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4812 12.2976 1.4659 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4457 12.7975 2.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4982 14.2097 2.8931 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4731 14.7860 4.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5278 16.2568 4.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5963 16.9269 3.1321 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8871 8.3470 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5614 8.3753 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6731 7.2137 1.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2864 7.2401 3.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7987 8.4271 3.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6916 9.5881 2.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0730 9.5616 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5750 8.4597 5.1896 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0334 3.0007 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8143 1.8059 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9087 0.6067 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 0.7906 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7224 -0.3192 0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3018 -1.5782 0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6716 -1.6841 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4245 -0.6060 0.3024 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9145 10.6791 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5793 9.7745 -3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9634 9.3209 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 8.5732 -0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2483 9.3379 -2.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 10.2425 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1047 6.9778 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7205 7.4315 -3.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4441 6.6668 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 5.3681 0.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6211 3.2477 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8532 5.3620 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5998 10.6162 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3776 10.5598 -0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6527 9.1382 2.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5143 10.4853 3.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5358 10.6556 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 10.7112 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0951 10.7033 3.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 9.2330 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 12.6868 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4053 12.6162 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4122 14.1902 4.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8984 9.3473 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4191 7.6601 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2771 6.2863 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3697 6.3334 3.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0910 10.5150 3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9891 10.4679 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 1.7728 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 1.7951 1.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1295 1.7863 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6544 -0.2060 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -2.4649 0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1306 -2.6610 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 16.8574 5.3490 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 20 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 63 1 0 0 0 0 23 24 2 0 0 0 0 23 76 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 38 39 2 0 0 0 0 38 74 1 0 0 0 0 39 40 1 0 0 0 0 39 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03935568 $$$$ ZINC03935571 -OEChem-08230709463D 82 86 0 0 0 0 0 0 0999 V2000 -2.3072 0.4349 -2.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0178 1.7062 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2695 2.5855 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 2.4744 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 1.2601 0.3318 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 0.2618 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 0.7300 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8776 1.9868 0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 2.0952 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0370 0.9587 -0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4565 -0.2853 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 -0.4157 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2218 -1.4981 -0.1526 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0814 -1.0757 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -1.9743 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 -2.2709 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5973 -2.9547 2.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 -0.9614 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9575 -3.1933 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3742 -3.4704 2.6951 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5032 -4.3206 2.7825 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 -4.6471 3.9398 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1544 -5.5325 4.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 -5.9551 3.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6419 -2.8895 -0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 -3.4812 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0424 -2.9219 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3842 -3.4606 2.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7064 -4.5674 3.4462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 -5.1299 2.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3396 -4.5862 1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 -5.0977 4.6423 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8410 3.3167 0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2669 3.3580 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7368 4.7838 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 5.7953 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2019 7.0932 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5822 7.3638 0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0759 8.6731 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4180 8.8938 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3095 7.8370 0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8656 6.5561 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4867 6.2877 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0218 5.0389 0.2278 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -0.1124 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 0.7029 -3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 -0.1916 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0634 3.4913 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 2.8536 -2.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0866 2.0382 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 1.8480 -2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 2.7424 -3.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6648 3.3801 -1.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2695 2.8694 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1113 1.0542 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -1.1600 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0998 -1.4791 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 -2.9080 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 -2.3639 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -3.0369 3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 -3.9502 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -0.4743 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -1.1727 3.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 -0.3042 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 -2.7062 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6970 -4.1263 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5146 -4.2713 4.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8222 -3.4623 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 -2.9241 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5737 -2.0611 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -3.0211 3.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 -5.9929 3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5413 -5.0245 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6959 2.7587 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5857 2.9575 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7425 5.5532 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4851 7.8897 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3948 9.5002 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7969 9.9011 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3698 8.0379 0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5700 5.7487 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6499 -5.8728 5.2370 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 62 1 0 0 0 0 18 63 1 0 0 0 0 18 64 1 0 0 0 0 19 20 1 0 0 0 0 19 65 1 0 0 0 0 19 66 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 67 1 0 0 0 0 23 24 2 0 0 0 0 23 82 1 0 0 0 0 25 26 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 71 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 35 44 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 76 1 0 0 0 0 37 38 1 0 0 0 0 37 77 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 78 1 0 0 0 0 40 41 1 0 0 0 0 40 79 1 0 0 0 0 41 42 2 0 0 0 0 41 80 1 0 0 0 0 42 43 1 0 0 0 0 42 81 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 1 82 -1 M END > ZINC03935571 $$$$ ZINC03935572 -OEChem-08230709463D 70 74 0 0 0 0 0 0 0999 V2000 3.6577 2.2007 -2.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3223 0.9890 -1.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 1.0914 -1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 -0.2922 -2.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9008 0.9498 -0.0296 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1428 0.8323 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3502 -0.4031 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6762 -1.7610 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6688 -2.7046 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 -2.3064 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9988 -0.9707 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3746 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2714 1.8587 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 3.3175 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 3.7713 1.3527 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1374 5.1371 1.4684 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2881 5.6691 2.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6582 7.0916 2.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8215 7.7634 1.7591 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 2.2005 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6342 2.4764 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 1.6170 2.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 1.8665 3.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3820 2.9827 4.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5195 3.8455 3.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1461 3.5919 2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8511 3.3003 5.6988 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9806 -4.0283 -0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 -4.9517 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4248 -6.3606 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -6.5627 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3059 -7.8325 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 -8.9069 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8388 -10.2396 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9276 -11.2510 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 -10.9816 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 -9.7023 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 -8.6305 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 -7.3635 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0126 3.1134 -1.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9110 2.2242 -3.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 2.1277 -2.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3141 0.2281 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0939 1.1149 -3.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1954 2.0041 -1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 -0.3652 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0776 -0.2687 -3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2978 -1.1554 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 -2.0710 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4467 -3.0525 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 -0.6730 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5973 3.4486 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8744 3.8953 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1429 5.0718 3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0277 3.1430 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0311 1.6728 -0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8850 0.7480 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 1.1926 3.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 4.7168 3.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 4.2652 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -4.7992 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7278 -4.7896 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4737 -5.7159 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3715 -8.0076 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8958 -10.4608 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2687 -12.2757 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1427 -11.8014 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9661 -9.5110 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 7.6460 3.9760 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 70 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 40 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03935572 $$$$ ZINC03935573 -OEChem-08230709463D 73 77 0 0 0 0 0 0 0999 V2000 2.5717 3.7669 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 3.0645 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 3.7539 0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 5.1688 0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0824 5.8002 0.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 7.2967 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 8.0610 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 9.4480 0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4942 10.6686 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3644 11.8307 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 11.7879 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 10.5904 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 9.4078 -0.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8229 8.0891 -1.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 7.6042 -2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3292 7.6045 -2.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 6.4815 -2.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 6.4831 -3.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9627 7.6049 -3.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1752 8.7265 -3.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 8.7257 -3.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6163 7.6054 -4.2834 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 13.0221 1.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0882 14.1860 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 15.4025 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 15.2458 2.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1967 16.3369 3.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3402 17.5996 2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 18.7662 3.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 19.9689 3.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6197 20.0581 1.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4795 18.9481 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 17.6878 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 16.5793 0.7671 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 7.5019 2.8243 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 7.1563 3.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 8.4363 3.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 6.6559 4.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4093 6.0851 2.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 1.5909 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 0.9432 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8833 3.9417 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4833 4.7208 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3128 3.1461 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 5.5045 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 5.4950 0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4790 10.7030 2.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 12.7028 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 10.5687 -2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3059 8.2570 -3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 6.5904 -2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6983 5.6042 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0463 5.6072 -2.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5890 9.6027 -4.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2442 9.6013 -3.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7898 14.0857 -0.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 14.2943 -0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0524 14.2624 3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1956 16.2338 4.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 18.7097 4.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7361 20.8656 3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 21.0239 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4782 19.0349 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 9.1994 3.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7325 8.2286 3.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 8.7928 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3743 5.7440 4.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0032 6.4482 4.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 7.4190 5.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3415 6.4416 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 5.8774 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 5.1732 2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 14 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 39 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 73 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03935573 $$$$ ZINC03935696 -OEChem-08230709463D 77 82 0 1 0 0 0 0 0999 V2000 1.3417 3.8785 -0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 2.3893 -0.1941 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7866 2.2499 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1442 1.6223 -1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2329 0.1563 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3328 -0.6349 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 -2.0054 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 -2.6712 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -1.8999 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1477 -0.5220 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 0.0539 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 -0.9500 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 -2.1393 0.3695 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 -3.4567 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2176 -3.7568 2.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 -4.3187 2.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -4.5889 3.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 -4.3075 4.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6571 -3.7504 4.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -3.4754 3.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 -4.6537 6.3891 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2822 -0.8262 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2701 -0.8884 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0414 0.3077 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 -2.1865 -0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6793 -0.8490 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4683 0.0967 0.0058 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7924 0.1336 0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5605 1.2432 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9449 1.1827 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2431 0.2818 1.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 1.7936 -0.1479 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4529 -0.0716 -1.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5552 -0.9424 -2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6976 -0.1469 -2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5401 1.2239 -2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5666 1.9617 -3.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7608 1.2955 -3.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8567 1.9866 -4.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9943 1.3062 -4.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0863 -0.0679 -4.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0438 -0.7688 -3.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8519 -0.1016 -3.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8113 -0.7640 -2.9098 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 4.4329 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3700 4.2388 -0.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 4.0249 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 2.0343 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 1.7641 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1872 -2.5833 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2295 -3.7362 -0.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7453 -3.4607 0.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2588 -4.2158 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6790 -4.5424 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4009 -5.0238 3.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3146 -3.5308 5.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0304 -3.0402 3.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4848 -1.6439 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 0.1254 1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 0.2212 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8131 0.3240 -1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 1.2298 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 -3.0386 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7598 -2.2309 -1.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 -2.2150 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0234 -1.6191 1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0772 2.1729 0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6285 1.2038 -1.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 -1.4145 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2508 -1.7099 -2.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 1.7033 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4633 3.0259 -3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7972 3.0515 -4.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8366 1.8384 -4.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9996 -0.5850 -4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1317 -1.8334 -3.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8466 2.1296 0.3254 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 8 51 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 27 2 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 31 2 0 0 0 0 30 77 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 44 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 73 1 0 0 0 0 40 41 1 0 0 0 0 40 74 1 0 0 0 0 41 42 2 0 0 0 0 41 75 1 0 0 0 0 42 43 1 0 0 0 0 42 76 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 1 77 -1 M END > ZINC03935696 $$$$ ZINC03935787 -OEChem-08230709463D 76 81 0 0 0 0 0 0 0999 V2000 -1.2438 12.3976 -4.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 12.5617 -5.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6543 13.7009 -5.5978 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8142 13.4876 -6.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 14.3129 -6.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 13.7885 -7.3938 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 12.4846 -7.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 11.6020 -7.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 12.0949 -6.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 11.5394 -5.8553 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 10.1118 -5.7819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 9.5206 -4.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8696 8.0072 -4.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4962 7.4141 -3.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9543 8.1180 -2.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 9.5845 -2.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4176 10.1529 -3.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3898 7.4318 -1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1423 8.0293 -0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4153 6.0163 -1.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2654 5.3204 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 3.8422 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9592 3.1620 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9772 1.7828 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1884 1.0733 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 1.7411 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 3.1201 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0295 6.0432 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6485 5.9491 2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 6.6219 3.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4602 7.3957 2.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 7.4849 1.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1373 6.8167 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1668 8.0639 3.8509 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 7.9815 5.0885 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5183 8.6493 6.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 9.4248 5.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3443 10.0996 6.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 10.0173 7.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 9.2437 8.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 8.5557 7.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4649 9.1546 9.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0995 9.7512 10.6226 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6813 10.6836 8.9277 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0627 12.2916 -3.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8669 13.2740 -4.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7527 11.5084 -5.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 15.3839 -6.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 12.1083 -8.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1771 10.5398 -7.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 9.6000 -6.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5802 9.9826 -5.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1664 9.7276 -4.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 7.5604 -5.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 7.7998 -4.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5783 7.5410 -3.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 6.3538 -3.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 9.9557 -1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0776 9.8919 -1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 11.2333 -3.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6482 9.9253 -3.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9741 5.4878 -1.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8697 3.7145 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9030 1.2554 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1687 -0.0065 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2832 1.1814 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3409 3.6401 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2044 5.3477 2.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0541 6.5529 4.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7006 8.0818 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4339 6.8855 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9237 9.4932 4.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1990 10.6955 6.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 7.9554 7.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4115 10.1735 9.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 8.4114 10.1314 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 17 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 56 1 0 0 0 0 14 57 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 16 59 1 0 0 0 0 17 60 1 0 0 0 0 17 61 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 2 0 0 0 0 20 62 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 68 1 0 0 0 0 30 31 1 0 0 0 0 30 69 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 40 2 0 0 0 0 39 44 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 41 74 1 0 0 0 0 42 43 2 0 0 0 0 42 76 1 0 0 0 0 44 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03935787 $$$$ ZINC03935833 -OEChem-08230709463D 61 64 0 0 0 0 0 0 0999 V2000 3.8830 0.6374 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 0.6301 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 -0.4572 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 -0.0372 0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3043 1.2749 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5746 1.7114 0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 2.1296 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1696 1.5503 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2896 2.3537 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 3.7308 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 4.3115 0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 3.5196 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 -1.8917 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1366 -2.3626 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5732 -3.7229 -1.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7070 -4.2980 -2.7523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 -3.5698 -3.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -4.1547 -5.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9795 -5.4686 -5.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -6.1982 -4.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1269 -5.6159 -2.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1279 -6.1063 -6.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -6.7359 -6.9861 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8582 -5.9688 -7.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -6.1276 -9.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 -6.8113 -9.6017 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 -8.0208 -6.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -8.6571 -6.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4584 -8.5997 -7.0118 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -9.9248 -6.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 -10.8584 -7.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 -12.2048 -7.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -12.6217 -6.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -11.6919 -5.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -10.3449 -5.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1497 -14.4650 -5.8141 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.1994 0.6500 -1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 1.5237 0.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 -0.2562 0.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 0.4755 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2721 1.9066 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0373 4.3553 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8056 5.3872 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2053 3.9741 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -1.9702 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 -2.5153 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 -2.2842 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8488 -1.7390 -2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 -2.5450 -3.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -3.5867 -6.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5894 -7.2240 -4.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -6.1861 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -5.3437 -7.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9130 -6.8615 -6.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 -6.3368 -7.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 -4.9153 -7.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6546 -10.5330 -8.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4148 -12.9322 -8.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -12.0194 -4.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0534 -9.6195 -4.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2922 -5.5094 -10.0862 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03935833 $$$$ ZINC03935840 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 4.2132 -12.4384 4.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4001 -11.6979 5.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -10.4376 6.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6734 -10.1562 7.1919 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -11.2045 7.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -12.1751 6.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7435 -11.3035 8.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 -10.2207 9.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 -10.3177 9.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4183 -11.4891 9.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 -12.5681 9.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -12.4823 8.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6955 -9.5095 5.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -8.7034 4.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -7.8232 4.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9418 -7.0302 3.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 -6.1518 2.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6064 -5.3464 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3618 -5.4150 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4047 -6.2857 1.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6939 -7.0975 2.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 -4.5350 -0.2684 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6079 -3.6001 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3322 -4.2378 -1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0951 -5.2205 -1.1473 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4165 -6.5460 -1.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9937 -6.4026 -3.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1233 -5.3057 -3.5566 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 -4.6317 -1.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6582 -3.5323 -1.0204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 -5.2619 -2.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -4.5678 -2.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0609 -3.4590 -3.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0657 -2.7546 -3.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 -3.1558 -3.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 -4.2644 -2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3087 -4.9690 -2.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4253 -2.4622 -3.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6803 -2.9315 -3.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0290 -12.9675 5.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5764 -13.1549 4.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6222 -11.7285 4.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9720 -9.3073 9.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9563 -9.4790 10.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2617 -11.5613 10.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 -13.4796 9.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 -13.3252 7.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 -10.0930 5.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9682 -8.8289 6.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3211 -8.1199 4.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9210 -9.3839 3.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8705 -6.0973 3.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3508 -4.6624 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 -6.3340 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 -7.7803 2.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7699 -5.1727 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 -3.6013 -1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0395 -3.7278 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 -7.0326 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 -7.1493 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -3.1466 -3.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9725 -1.8888 -4.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4090 -4.5766 -2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 -5.8326 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4803 -2.2905 -3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8466 -3.9535 -3.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6714 -2.9085 -2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 -7.4934 -3.7559 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 68 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 39 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03935840 $$$$ ZINC03935960 -OEChem-08230709463D 58 62 0 0 0 0 0 0 0999 V2000 -11.0866 2.5249 1.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2638 3.6436 1.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9369 3.4042 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4372 2.1193 1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0891 1.8773 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2356 2.9165 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7302 4.1983 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0793 4.4451 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7002 6.0549 0.9409 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.7647 2.6500 0.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0696 2.8081 2.2004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 2.6124 2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0016 2.8810 3.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5429 3.3737 4.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8869 3.6840 5.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2384 4.1350 6.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2902 4.2988 7.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9668 4.0037 7.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6056 3.5491 5.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0559 3.0722 5.0686 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 2.6476 3.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 2.2066 2.3477 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 1.9738 1.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0294 2.1772 1.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0235 1.4709 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0041 -0.0359 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -0.7341 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4933 -2.1200 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0453 -2.7548 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 -1.9903 1.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 -0.6731 1.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 -2.6696 2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5460 -2.1512 2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1336 -2.8304 3.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 -3.6455 4.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7434 2.0916 2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1203 2.8536 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0237 1.7764 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1024 1.3077 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7007 0.8761 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 5.0074 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 3.3565 0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 1.6331 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 3.0501 2.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6459 3.5656 4.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2727 4.3663 6.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 4.6551 8.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2189 4.1267 7.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9994 1.8473 0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 1.8206 -0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9370 -0.2066 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 -2.6918 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0792 -3.8331 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5102 -2.4533 3.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1554 -3.7464 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 -2.3674 1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -1.0743 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3793 -2.5299 4.1804 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 24 2 0 0 0 0 12 13 1 0 0 0 0 13 21 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03935960 $$$$ ZINC03936408 -OEChem-08230709463D 76 81 0 1 0 0 0 0 0999 V2000 -9.1644 -1.0837 7.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5402 -1.2951 6.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6743 -0.3442 5.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4322 0.8178 6.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0521 1.0266 7.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9224 0.0783 8.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4878 1.8542 6.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2685 2.8469 5.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2956 3.8332 4.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0607 4.8397 3.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0886 6.0486 3.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4902 6.1214 4.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6219 4.7128 5.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2572 3.0952 3.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6398 2.3754 2.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6725 1.6809 1.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3455 1.7605 2.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0108 2.5205 3.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 2.5998 3.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 3.1673 4.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 1.0366 1.4544 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1412 0.0374 1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9833 1.8009 1.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9283 3.1193 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 3.8244 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 3.2138 1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3412 1.8900 2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 1.1860 2.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4870 1.2693 2.6318 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 2.0617 3.7251 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5007 1.1709 4.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6832 3.3576 3.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 2.2858 5.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 3.4274 5.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9748 3.6007 6.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 2.6376 7.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 1.4986 7.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 1.3226 6.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7044 0.9282 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 0.2208 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0484 -0.4640 -0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0375 0.9515 0.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8415 -1.8263 7.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7293 -2.2029 5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1866 -0.5093 4.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8596 1.9325 8.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4104 0.2436 9.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7262 1.3650 5.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0103 2.3860 6.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9769 3.3924 5.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8095 2.3059 4.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2244 4.4253 2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0061 5.1254 4.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6323 6.9644 3.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3040 5.8726 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0455 6.8401 5.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 6.4089 4.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2410 4.7479 6.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 4.3162 5.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6825 2.3294 2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 3.5992 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 4.8538 0.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3194 3.7652 1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 0.1578 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 0.3741 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 4.1819 4.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3749 4.4904 6.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 2.7748 8.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 0.7462 8.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1091 0.4328 6.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2759 1.7717 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 -0.1675 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 0.5990 -1.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 -0.5358 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9714 -1.3029 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 0.0296 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 56 1 0 0 0 0 12 57 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 20 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 60 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 64 1 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 39 41 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 M END > ZINC03936408 $$$$ ZINC03936420 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 -11.3646 -0.5132 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6159 0.4999 1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2670 0.3429 1.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4803 1.2910 1.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1110 1.1340 1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5171 0.0224 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3090 -0.9248 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6782 -0.7652 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0442 -0.1491 1.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4491 -1.2601 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -1.4148 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2959 -0.4696 1.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8818 0.6324 1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2509 0.8000 1.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5468 -0.6738 1.3746 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 -2.0640 1.2225 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0900 0.0646 2.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 0.0701 0.0341 N 0 0 3 0 0 0 0 0 0 0 0 0 0.4598 1.4836 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 1.6135 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8210 1.4303 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 1.5443 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 1.8523 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 2.0412 -1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 1.9216 -1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2523 -0.6853 -1.2091 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2606 -1.6436 -1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7430 -0.9245 -1.4572 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2858 0.0135 -1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2621 -1.9323 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 -3.2420 -0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3024 -4.1675 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2138 -3.7810 1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 -2.4702 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1732 -1.5457 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 -1.5559 -3.1409 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 -1.6375 -3.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -1.2469 -2.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9314 -1.3168 -2.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4827 -1.7654 -3.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6631 -2.1500 -4.6491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2906 -2.0873 -4.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 0.0980 -2.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6361 1.2565 -2.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4256 -0.2662 0.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0416 -0.5726 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1979 -1.4736 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9411 2.1522 2.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4995 1.8719 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8511 -1.7849 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2927 -1.5008 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0593 -1.9988 0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 -2.2755 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2663 1.3652 2.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7069 1.6629 2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0742 2.0353 -0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 1.8896 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 1.1940 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8683 1.3964 1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 1.9450 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 2.2818 -2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7439 2.0691 -2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1077 -3.5431 -1.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9624 -5.1917 0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5859 -4.5033 2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3614 -2.1682 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -0.5215 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -0.8926 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5744 -1.0169 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5559 -1.8151 -3.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0971 -2.4994 -5.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6511 -2.3872 -5.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -0.4913 -3.5510 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 49 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 50 1 0 0 0 0 8 51 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 53 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 2 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 36 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 41 2 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 43 44 2 0 0 0 0 43 73 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03936420 $$$$ ZINC03937437 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 4.4124 -3.8373 -9.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -4.6407 -7.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -5.1970 -7.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2784 -5.9663 -6.3574 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6458 -7.3836 -6.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3972 -8.2272 -6.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 -7.6264 -6.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0089 -8.3997 -6.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -9.7789 -6.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 -10.3922 -6.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4937 -9.6181 -6.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8191 -10.2680 -6.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8276 -9.6027 -6.3830 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -5.3471 -5.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -6.0759 -3.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9127 -5.4640 -2.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5658 -4.1218 -2.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4503 -3.3945 -3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -4.0036 -5.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 -3.5200 -1.4907 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9803 -2.1356 -1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -1.6372 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 -0.1771 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 0.8599 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5072 1.9883 -0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 1.6300 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1435 0.3197 -0.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 2.5566 -0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 2.0555 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3017 2.9257 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 4.2923 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8008 4.7956 -0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 3.9363 -0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 0.7755 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 -4.4855 -10.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -3.0131 -9.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3899 -3.4409 -9.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 -3.9924 -7.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2320 -5.4649 -8.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -5.8452 -8.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4641 -4.3728 -7.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2038 -7.5834 -7.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2643 -7.6283 -5.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -6.5503 -6.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -7.9245 -6.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -10.3764 -6.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3992 -11.4687 -6.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4198 -7.1208 -3.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9984 -6.0306 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 -2.3506 -3.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6050 -3.4361 -5.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 -2.0056 -2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7849 -1.5646 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -1.7671 0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9546 -2.2081 0.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4026 0.9889 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3077 2.5392 -0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9257 4.9693 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6396 5.8635 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2787 4.3304 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 0.7525 -0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 1.6450 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0220 -0.1322 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9094 -11.5985 -6.0664 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 64 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03937437 $$$$ ZINC03937438 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 11.6831 1.0016 4.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3442 1.1199 3.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9386 0.5339 1.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7974 0.8839 0.9405 N 0 0 0 0 0 0 0 0 0 0 0 0 13.7106 1.6740 1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4518 1.8319 2.7637 O 0 0 0 0 0 0 0 0 0 0 0 0 14.8380 2.2834 0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9996 2.0357 -0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0507 2.6121 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9500 3.4250 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7989 3.6700 0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7489 3.1044 1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7370 -0.3615 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5131 0.4857 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3737 -0.3633 1.2449 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1949 0.2360 0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0496 -0.5295 0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8520 0.0783 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 1.4565 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 2.2215 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1387 1.6126 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5815 2.0733 -0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 1.8449 -1.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 2.9170 -2.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 3.9680 -1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6196 4.9500 -2.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2639 4.8916 -4.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 3.8495 -4.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 2.8518 -3.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 1.7329 -4.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 0.9203 -3.3693 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9498 2.9076 0.8836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 3.5937 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1731 4.4172 1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 4.5594 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8507 3.8771 3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 3.0522 2.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 5.3655 3.6153 F 0 0 0 0 0 0 0 0 0 0 0 0 12.1062 0.1538 4.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8531 1.9154 4.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6118 0.8499 4.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3008 1.3977 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1743 2.4249 -2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7735 3.8705 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5041 4.3058 1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6317 3.2967 2.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5532 -0.8928 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9235 -1.0813 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6969 1.0170 0.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3266 1.2055 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0943 -1.6012 0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9601 -0.5178 0.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9004 3.2929 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0310 2.2078 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 0.8687 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8879 1.8758 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4744 4.0222 -0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2258 5.7682 -2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 5.6640 -4.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2126 3.8052 -5.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 3.4831 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2728 4.9471 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2596 3.9899 4.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3740 2.5202 2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9771 1.6137 -5.4691 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 65 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03937438 $$$$ ZINC03937440 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -4.1171 -6.3588 4.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2436 -6.2307 3.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9253 -5.1083 3.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8468 -5.4164 2.3785 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7419 -6.6924 2.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7558 -7.2194 2.8368 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5728 -7.4280 1.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5728 -6.7630 0.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3408 -7.4542 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1291 -8.8061 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1431 -9.4725 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3643 -8.7919 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6983 -3.7481 3.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 -2.9815 3.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 -1.6918 3.6532 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 -0.8772 3.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3072 0.3883 3.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 1.2161 2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 0.7812 1.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0089 -0.4839 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 -1.3127 1.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 1.6195 1.1128 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0480 1.1175 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 1.3348 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1091 1.8142 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 2.0154 -2.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 1.7381 -3.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9489 1.2558 -3.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 1.0557 -2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 0.5483 -2.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3673 -0.6477 -2.6450 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 0.9838 -4.9143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 1.2174 -6.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6587 2.9348 1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6708 3.8680 1.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 5.1663 1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3198 5.5404 2.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6918 4.6153 2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 3.3141 2.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5232 -6.6081 5.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 -7.1468 4.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5767 -5.4141 4.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7421 -5.7087 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1121 -6.9399 -1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7358 -9.3435 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9826 -10.5278 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5948 -9.3132 1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3268 -3.8627 4.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6380 -3.1959 3.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0420 -2.8669 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 -3.5337 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 0.7262 4.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2021 2.2013 3.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 -0.8211 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1099 -2.2983 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1419 0.0525 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 1.6520 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 2.0338 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 2.3912 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8099 1.8973 -4.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6114 0.9598 -6.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0802 0.6012 -6.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 2.2692 -6.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 3.5776 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 5.8913 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1874 6.5575 2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6123 4.9108 3.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 2.5923 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 1.4108 -2.5735 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 69 1 0 0 0 0 32 33 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03937440 $$$$ ZINC03938187 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 3.5406 4.7254 -9.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8385 5.4271 -8.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 5.0108 -8.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 5.9102 -8.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4673 6.8664 -8.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2638 6.5897 -9.4401 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2967 8.0499 -9.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5309 8.2256 -8.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3024 9.3296 -8.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8498 10.2673 -9.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6248 10.1019 -10.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8462 8.9994 -10.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7421 3.7542 -7.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 4.0579 -5.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0455 2.8664 -5.0806 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 2.9638 -3.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9983 4.1768 -3.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4311 4.2808 -2.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 3.1690 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8415 1.9511 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4147 1.8358 -3.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9205 0.5741 -3.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3351 -0.4602 -3.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 -1.7218 -4.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4087 -1.8369 -5.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8986 -3.0541 -5.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8193 -4.1621 -5.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2532 -4.0570 -3.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7639 -2.8452 -3.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 3.5480 -0.0046 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2359 3.1040 0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 5.0877 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8303 5.4793 -1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 3.0943 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 1.5884 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 0.9442 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 5.0747 -8.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2429 4.9441 -10.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 3.6499 -9.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8832 7.4967 -7.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2595 9.4646 -8.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4555 11.1321 -10.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2776 10.8372 -11.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8903 8.8712 -10.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7564 3.3893 -7.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 2.9938 -7.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0737 4.4228 -6.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6686 4.8183 -5.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0559 5.0475 -4.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7794 1.0862 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4675 -0.9740 -6.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3414 -3.1437 -6.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2008 -5.1136 -5.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1941 -4.9262 -3.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3221 -2.7648 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8932 5.5040 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 5.4059 0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4627 6.3560 -1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 5.6735 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7272 3.4820 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7441 3.4725 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 3 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03938187 $$$$ ZINC03938996 -OEChem-08230709463D 76 80 0 1 0 0 0 0 0999 V2000 -10.5253 5.9230 -2.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8299 6.4301 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3348 6.1148 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0266 7.9427 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4486 8.4236 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1269 8.8234 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5966 9.2640 1.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3879 9.3049 2.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7081 8.9001 2.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2399 8.4645 1.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8096 9.7848 3.9683 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.7220 9.8049 3.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3274 11.1929 4.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2133 8.8763 5.0443 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7278 7.5615 5.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6344 7.1864 4.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1725 5.8840 4.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8024 4.9557 5.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8910 5.3257 5.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3589 6.6272 5.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4302 7.0075 6.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4339 8.3545 7.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0595 9.2922 6.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5158 10.4155 5.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9829 5.4738 3.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7196 5.6889 4.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7794 6.1322 5.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 5.3737 3.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 4.8659 2.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 4.6974 2.3259 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2049 5.0780 3.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1371 5.5231 4.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 5.9751 5.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 5.9750 5.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 5.5393 5.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 5.0935 3.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2933 4.1756 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0653 2.6697 1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5740 2.1248 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7986 0.6416 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 0.0781 1.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0956 6.4148 -3.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3851 4.8454 -2.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5904 6.1476 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2596 5.9383 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9052 6.6066 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8395 6.4761 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1947 5.0372 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0912 8.1744 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5203 8.4409 -1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5086 8.7911 -0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5639 9.5760 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3251 8.9279 3.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2724 8.1518 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4160 11.1989 4.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0118 11.4905 5.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9233 11.8924 3.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1437 7.9090 3.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4403 3.9388 5.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3779 4.5991 6.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4289 8.6063 7.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7130 8.4524 7.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9513 6.0255 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0706 4.4201 3.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 4.6376 1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4238 6.3133 6.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 6.3218 6.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6158 5.5498 5.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 4.7567 3.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6617 4.6730 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 4.3628 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0203 2.1723 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 2.4825 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 2.6222 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0881 2.3120 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 -0.0536 -0.8944 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 52 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 13 57 1 0 0 0 0 14 23 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 58 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 59 1 0 0 0 0 19 20 1 0 0 0 0 19 60 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 22 62 1 0 0 0 0 23 24 2 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 32 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 37 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 41 2 0 0 0 0 40 76 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03938996 $$$$ ZINC03939002 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 7.3688 12.4783 2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0415 12.1082 2.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5351 11.1032 2.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3560 10.4682 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6846 10.8346 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1897 11.8433 1.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 9.3722 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3154 9.5522 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8196 10.5438 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4542 10.7058 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 9.8828 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 8.8945 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4459 8.7292 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4399 9.4328 -1.0576 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7674 8.2549 -1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 7.0446 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5658 5.8816 -2.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4522 5.9517 -3.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9901 7.1641 -3.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6523 8.3182 -2.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1749 9.5183 -3.1882 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3418 10.6654 -3.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7204 10.6239 -1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4736 11.6554 -1.0415 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 4.5824 -1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 3.7252 -2.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6708 4.3244 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9430 5.1384 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4976 4.5642 1.9532 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 3.3439 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9920 3.1357 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 1.9717 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 1.0260 0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 1.2276 1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3136 2.3777 2.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 5.1555 3.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8751 4.6136 3.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0020 5.2312 5.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2392 4.6975 6.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9468 3.9046 5.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7646 13.2632 3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4003 12.6041 3.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 10.8139 2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3270 10.3355 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2268 12.1321 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 8.4044 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 11.1897 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 11.4781 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 10.0121 -0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 8.2517 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 7.9573 1.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5328 6.9960 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7166 5.0544 -3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6750 7.2154 -4.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5551 10.6683 -3.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9427 11.5694 -3.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4385 6.0961 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 1.8109 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4832 0.1222 0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 0.4781 2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 2.5265 3.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6922 6.2394 3.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7417 4.8974 3.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8021 3.5297 4.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7526 4.8717 3.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0751 6.3152 5.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 4.9732 5.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5550 5.1030 7.2826 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 46 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 14 23 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 25 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 31 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 36 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03939002 $$$$ ZINC03939749 -OEChem-08230709463D 72 75 0 1 0 0 0 0 0999 V2000 2.3537 -0.2350 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 1.2688 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2168 1.9263 -0.1535 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1822 3.4237 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3182 3.8064 0.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 4.0301 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 3.2886 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 1.9483 0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7680 3.9413 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 5.4098 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 5.9134 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 6.1679 0.3910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 7.5538 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1250 8.2451 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2242 9.7289 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0836 10.4098 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 10.9737 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5216 11.5857 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4695 11.6219 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2255 11.0794 1.1492 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 10.4851 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 3.8045 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 3.4228 -2.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 3.7679 -3.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 4.5041 -4.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1350 4.8909 -3.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0255 4.5411 -2.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2524 5.0261 -1.0312 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 1.1923 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 1.1905 0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2031 0.4893 -1.4373 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -0.2338 -1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 -0.9633 -2.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8208 -1.7375 -2.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -2.4561 -4.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4564 -1.8322 -5.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5166 -2.4896 -6.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0204 -3.7746 -6.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 -4.4006 -5.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 -3.7412 -4.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4799 -0.6635 -0.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 -0.5636 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -0.5660 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 1.6638 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5529 3.1939 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 4.7227 0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 4.3794 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6716 7.6563 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 8.0160 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0938 8.1426 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 7.7829 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 9.8314 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0220 10.1911 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 10.9337 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 12.0321 -1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4208 12.1004 -0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9148 10.0520 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 2.8515 -2.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6916 3.4662 -4.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7562 4.7767 -5.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9835 5.4662 -3.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4837 -0.9601 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 0.4607 -1.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4532 -0.2371 -3.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6679 -1.6578 -2.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 -2.4638 -2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 -1.0430 -2.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 -0.8298 -5.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9547 -2.0006 -7.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -4.2895 -7.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0726 -5.4047 -5.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9574 -4.2304 -3.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 8 2 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 21 57 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > ZINC03939749 $$$$ ZINC03939749 -OEChem-08230709463D 72 75 0 1 0 0 0 0 0999 V2000 2.3537 -0.2350 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 1.2688 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 1.9267 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 3.4241 -0.2738 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3185 3.8069 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 4.0300 0.3042 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5305 3.2883 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 1.9484 0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7664 3.9406 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4534 5.4093 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4583 5.9124 1.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3591 6.1675 0.3953 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 7.5530 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1236 8.2445 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 9.7279 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 10.4090 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 10.9746 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 11.5868 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4707 11.6215 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 11.0774 1.1531 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 10.4828 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0636 3.8049 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 3.4231 -2.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 3.7682 -3.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8457 4.5046 -4.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 4.8915 -3.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0232 4.5417 -2.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 5.0269 -1.0349 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 1.1933 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8119 1.1956 0.5865 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 0.4862 -1.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 -0.2360 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 -0.9705 -2.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 -1.7438 -2.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 -2.4673 -4.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4670 -1.8470 -5.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5295 -2.5089 -6.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 -3.7949 -6.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4735 -4.4172 -5.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4063 -3.7533 -4.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4696 -0.6280 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1699 -0.5636 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -0.5660 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 3.9718 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5514 3.1933 1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1061 4.7231 0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 4.3773 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 7.6540 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2495 8.0161 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 8.1435 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6752 7.7814 0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 9.8289 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 10.1910 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5395 10.9358 -1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7254 12.0345 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 12.1001 -0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 10.0484 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 2.8516 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6957 3.4664 -4.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 4.7772 -5.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9797 5.4669 -3.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4869 -0.9592 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 0.4596 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 -0.2474 -3.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6749 -1.6661 -2.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8784 -2.4670 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6632 -1.0482 -2.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8574 -0.8439 -5.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9683 -2.0228 -7.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 -4.3133 -7.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 -5.4221 -5.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9677 -4.2397 -3.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 8 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 6 10 1 0 0 0 0 6 44 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 21 57 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > ZINC03939749 $$$$ ZINC03939749 -OEChem-08230709463D 72 75 0 1 0 0 0 0 0999 V2000 2.3537 -0.2350 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 1.2688 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 1.9267 -0.1553 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1832 3.4240 -0.2757 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3179 3.8067 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 4.0303 0.3004 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5305 3.2887 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 1.9484 0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7661 3.9416 1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4538 5.4100 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4584 5.9135 1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3598 6.1681 0.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4516 7.5540 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1247 8.2454 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 9.7292 0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 10.4102 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2991 10.9741 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5183 11.5862 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4686 11.6224 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2274 11.0799 1.1349 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0811 10.4856 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0663 3.8048 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 3.4230 -2.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9381 3.7681 -3.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8526 4.5044 -4.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1262 4.8912 -3.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 4.5414 -2.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 5.0265 -1.0408 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 1.1929 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 1.1912 0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 0.4899 -1.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -0.2330 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 -0.9625 -2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -1.7365 -2.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -2.4550 -4.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 -1.8310 -5.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 -2.4884 -6.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 -3.7735 -6.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 -4.3996 -5.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -3.7402 -4.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 -0.6789 1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 -0.6294 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -0.5660 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 2.1583 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5509 3.1942 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 4.7230 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 4.3796 2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6679 7.6565 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2508 8.0162 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0916 8.1429 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6746 7.7833 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 9.8317 1.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0223 10.1914 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5363 10.9340 -1.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7216 12.0326 -2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4194 12.1010 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9197 10.0525 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 2.8516 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 3.4663 -4.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7696 4.7770 -5.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 5.4666 -3.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 -0.9593 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.4616 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -0.2363 -3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -1.6571 -2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -2.4628 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 -1.0418 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -0.8286 -5.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 -1.9994 -7.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 -4.2884 -7.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 -5.4038 -5.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -4.2295 -3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 6 10 1 0 0 0 0 6 41 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 21 57 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > ZINC03939749 $$$$ ZINC03939749 -OEChem-08230709463D 72 75 0 1 0 0 0 0 0999 V2000 2.3537 -0.2350 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3638 1.2688 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 1.9267 -0.1553 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1829 3.4241 -0.2739 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3185 3.8069 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4333 4.0303 0.3003 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5314 3.2886 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5405 1.9483 0.2504 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 3.9413 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4550 5.4100 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 5.9134 1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 6.1682 0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 7.5541 0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 8.2456 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 9.7294 0.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 10.4105 0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 10.9745 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5190 11.5867 -1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 11.6230 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2248 11.0805 1.1437 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 10.4860 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0637 3.8049 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 3.4231 -2.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9321 3.7682 -3.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 4.5046 -4.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1314 4.8915 -3.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0231 4.5417 -2.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2509 5.0269 -1.0351 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 1.1929 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 1.1912 0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2020 0.4899 -1.4402 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 -0.2330 -1.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5021 -0.9625 -2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8189 -1.7365 -2.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8882 -2.4550 -4.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4526 -1.8310 -5.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5120 -2.4884 -6.5945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 -3.7735 -6.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 -4.3996 -5.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 -3.7402 -4.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4031 3.9740 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2986 -0.6294 -0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4040 -0.5660 0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7741 2.1577 0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5528 3.1939 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1074 4.7227 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 4.3794 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6712 7.6566 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 8.0162 0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 8.1432 -0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 7.7836 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4429 9.8319 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 10.1915 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 10.9344 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7238 12.0331 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 12.1017 -0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 10.0529 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8944 2.8516 -2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 3.4664 -4.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7614 4.7772 -5.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9796 5.4669 -3.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4834 -0.9593 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.4616 -1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 -0.2363 -3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -1.6571 -2.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -2.4628 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6549 -1.0418 -2.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 -0.8286 -5.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 -1.9994 -7.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 -4.2884 -7.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0691 -5.4038 -5.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 -4.2295 -3.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 22 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 2 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 21 57 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > ZINC03939749 $$$$ ZINC03939779 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 12.8208 -4.7841 -5.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5119 -5.7462 -4.4987 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3204 -5.6089 -3.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9563 -6.5079 -2.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7448 -6.3658 -2.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8954 -5.3288 -2.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2535 -4.4348 -3.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4664 -4.5692 -4.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5744 -5.1762 -1.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7893 -4.1229 -0.3929 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1395 -4.1155 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 -3.4488 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3257 -3.7279 1.4585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 -4.5329 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0933 -4.7490 -0.3126 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4124 -5.1837 0.0674 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7716 -6.1281 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 -6.7923 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1852 -8.0629 -1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0268 -8.6717 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -8.0116 -2.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 -6.7390 -3.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6836 -6.1323 -2.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9420 -8.6104 -3.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 -9.9210 -2.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -3.2492 2.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 -4.2708 3.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3711 -4.4193 4.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2933 -5.3571 5.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 -6.1502 5.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 -5.9968 4.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1901 -5.0576 3.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 -4.8663 2.6089 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 -6.9857 6.6952 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 -6.4160 7.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 -5.6963 6.4906 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4582 -2.6559 2.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6587 -2.5436 2.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7974 -5.0086 -5.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0628 -4.8226 -6.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8380 -3.7873 -5.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6193 -7.3183 -2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4610 -7.0652 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5862 -3.6284 -3.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7476 -3.8680 -4.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2135 -6.1566 -1.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8504 -4.7197 -2.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1506 -5.4560 -2.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 -6.8885 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -8.5781 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 -9.6625 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1184 -6.2232 -3.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 -5.1415 -3.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3091 -9.8864 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1541 -10.2822 -3.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -10.5941 -3.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -3.0966 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7767 -2.3069 2.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2526 -3.8033 4.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -6.6100 4.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9939 -7.2014 7.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0053 -5.7354 8.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 -2.0190 3.2674 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 36 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC03939779 $$$$ ZINC03939819 -OEChem-08230709463D 58 61 0 0 0 0 0 0 0999 V2000 4.1940 3.2004 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 1.8209 -0.0233 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3784 1.4246 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1673 2.1027 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3881 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 -0.6834 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 0.0197 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 -0.3612 -0.0343 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4616 0.6920 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9684 0.6663 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4313 0.6649 -1.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7766 0.6429 -1.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6333 0.6288 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0009 0.6011 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5195 0.5989 -1.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6673 0.6182 -3.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2943 0.6402 -2.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1778 0.6160 -4.3317 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2418 0.6371 -5.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9861 0.6312 -6.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3424 1.8258 -7.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0292 1.8208 -8.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3508 0.6205 -9.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9895 -0.5744 -8.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3073 -0.5686 -7.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2847 0.6131 -10.7706 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.0119 0.5749 -2.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5236 2.0045 -2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0160 1.9805 -2.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6094 0.9280 -2.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2052 2.0483 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3906 1.2504 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 3.5481 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 3.8393 0.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 3.2402 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1497 3.1825 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 -0.5517 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 -1.7634 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3519 1.5474 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3215 -0.2323 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2305 0.6354 0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6659 0.5857 0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6293 0.6549 -3.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6007 -0.2426 -5.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6306 1.5371 -5.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0876 2.7630 -6.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3114 2.7540 -8.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2407 -1.5119 -9.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0254 -1.5015 -6.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4929 0.1284 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2458 -0.0144 -3.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0426 2.4509 -3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2898 2.5938 -1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 0.6164 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 1.9001 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4094 0.6261 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6860 3.1284 -2.7693 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 32 33 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03939819 $$$$ ZINC03939820 -OEChem-08230709463D 77 81 0 0 0 0 0 0 0999 V2000 -11.5302 5.2694 -4.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3508 4.7965 -3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6308 5.6958 -2.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5448 5.2607 -1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1778 3.9230 -1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9003 3.0215 -2.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9875 3.4563 -3.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7169 2.5444 -4.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5052 1.5674 -2.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8363 6.1469 -1.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7067 5.7044 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6603 5.6191 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5337 5.1773 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4134 4.8057 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 4.8906 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6087 5.3415 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 4.4674 -1.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 4.1396 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 4.3400 1.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 3.6257 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 2.1986 -0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 1.5721 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 2.3167 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 1.6806 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 0.3019 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -0.4470 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 0.1891 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -1.8027 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -2.5094 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -3.9906 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -4.6089 -1.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8595 -5.9656 -1.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 -6.7097 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 -6.0879 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 -4.7300 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2340 -8.0453 -0.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 -8.6181 -1.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -0.3888 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 -0.6613 -1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 -1.3520 -1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -1.6007 -0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 4.3835 -2.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1937 5.5628 -5.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2586 4.4631 -4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9914 6.1243 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9135 6.7381 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3295 3.5859 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4764 2.8482 -4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4629 1.6083 -4.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7894 1.3965 -3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0504 1.3011 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3902 0.9527 -2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5236 5.9048 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5081 5.1153 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 5.4085 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 3.9389 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 4.0294 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 3.3943 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 2.2617 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.3921 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 -2.2886 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 -2.1979 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 -4.0300 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -6.4473 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 -6.6651 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 -4.2455 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4042 -8.4598 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -8.1440 -2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5299 -9.6874 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 0.2492 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -1.3321 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 -1.2993 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 0.2820 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 3.3986 -2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 5.1487 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 4.5407 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1821 -1.6909 -3.0138 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 48 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 54 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 39 73 1 0 0 0 0 40 41 2 0 0 0 0 40 77 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 M CHG 1 77 -1 M END > ZINC03939820 $$$$ ZINC03939822 -OEChem-08230709463D 73 77 0 0 0 0 0 0 0999 V2000 -11.5302 5.2694 -4.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3508 4.7965 -3.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6308 5.6958 -2.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5448 5.2607 -1.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1778 3.9230 -1.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9003 3.0215 -2.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9875 3.4563 -3.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7169 2.5444 -4.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5052 1.5674 -2.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8363 6.1469 -1.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7067 5.7044 -0.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6603 5.6191 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5337 5.1773 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4134 4.8057 0.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4571 4.8906 -0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6087 5.3415 -1.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2211 4.4674 -1.1491 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 4.1396 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 4.3400 1.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0686 3.6257 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 2.1986 -0.1567 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1241 1.5721 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 2.3167 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 1.6806 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 0.3019 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -0.4470 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 0.1891 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -1.8027 -0.3780 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -2.5094 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -3.9906 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 -4.6097 -1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8598 -5.9672 -1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -6.7084 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -6.0893 0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -4.7307 0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 -8.4146 -0.7137 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -0.3888 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3046 -0.6613 -1.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 -1.3520 -1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -1.6007 -0.8064 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7839 4.3835 -2.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1937 5.5628 -5.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2586 4.4631 -4.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9914 6.1243 -3.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9135 6.7381 -2.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3295 3.5859 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4764 2.8482 -4.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4629 1.6083 -4.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7894 1.3965 -3.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0504 1.3011 -1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3902 0.9527 -2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5236 5.9048 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5081 5.1153 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 5.4085 -2.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 3.9389 0.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 4.0294 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2481 3.3943 -0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 2.2617 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7250 -0.3921 -0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3244 -2.2886 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3405 -2.1979 -1.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 -4.0318 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9467 -6.4499 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 -6.6673 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5503 -4.2473 1.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6772 0.2492 0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -1.3321 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5501 -1.2993 -2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3631 0.2820 -2.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 3.3986 -2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 5.1487 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 4.5407 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1821 -1.6909 -3.0138 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 37 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 38 69 1 0 0 0 0 39 40 2 0 0 0 0 39 73 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03939822 $$$$ ZINC03939823 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 -2.8421 4.1712 -2.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2742 4.3312 -1.0748 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 4.8104 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 5.2670 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7202 5.6965 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6739 5.6733 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5598 5.2275 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4526 4.7886 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 4.3019 1.1068 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 4.0315 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1463 3.4738 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 2.0459 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3819 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 2.0910 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 1.4166 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4034 0.0348 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -0.6786 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 -2.0374 -0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0276 -2.7064 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 -4.1971 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2782 -4.8745 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4867 -6.2408 -1.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5995 -6.9321 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5091 -6.2544 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3062 -4.8873 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8549 -8.6492 -0.0553 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.7203 -0.6977 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0911 -1.0477 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4080 -1.7802 -1.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9902 -1.9998 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8374 6.1440 -1.1872 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.9219 6.5735 -0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0643 7.0318 -1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1480 8.3552 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1929 8.7745 -2.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1601 7.8726 -2.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0795 6.5504 -2.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0314 6.1299 -1.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 3.1770 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3284 4.9239 -3.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7607 4.2936 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 5.2861 -2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5271 6.0114 1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5341 5.2143 2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 3.8118 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 3.8215 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 3.1709 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3094 1.9702 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -0.5576 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 -2.4276 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5976 -2.4174 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 -4.3353 -2.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 -6.7693 -2.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5975 -6.7935 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 -4.3581 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4947 -0.0627 0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6342 -1.6131 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.6827 -1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1772 -0.1323 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2520 5.7448 0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5929 7.3982 0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3947 9.0608 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2557 9.8075 -2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9785 8.2010 -3.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8351 5.8458 -2.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9684 5.0969 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9342 -2.1888 -2.6616 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 68 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03939823 $$$$ ZINC03939824 -OEChem-08230709463D 76 80 0 0 0 0 0 0 0999 V2000 0.5747 -4.4828 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8542 -4.5336 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -4.4127 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8547 -3.4257 -1.6015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -3.5648 -2.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5621 -4.7557 -3.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0851 -4.8913 -4.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 -3.8480 -5.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5588 -2.6580 -4.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -2.5158 -3.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 -1.6332 -5.8494 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0982 -1.8130 -7.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -1.4759 -7.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 -1.6499 -8.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 -2.1704 -9.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0965 -2.5110 -9.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 -2.3246 -8.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2683 -2.9891 -10.5612 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8347 -2.9306 -11.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8429 -2.4521 -10.6889 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8810 -3.3584 -12.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5552 -2.2467 -13.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 -2.4644 -14.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 -3.7243 -15.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 -3.9448 -16.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -2.9150 -17.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2409 -1.6551 -17.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 -1.4297 -15.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 -0.6428 -18.0725 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3638 0.6276 -17.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 1.6184 -18.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9696 1.7762 -19.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 2.6807 -20.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2327 3.4363 -20.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0666 3.2819 -20.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 2.3731 -19.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5856 4.5772 -21.8523 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5416 -3.1606 -19.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -3.4838 -19.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8847 -3.7294 -21.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1452 -3.6537 -21.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5959 -3.4704 -10.9511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 -3.5362 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2921 -4.5688 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 -5.3070 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8985 -5.4801 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0704 -5.2370 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9824 -4.4489 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -3.4662 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 -2.5956 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5649 -5.5741 -2.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5875 -5.8161 -4.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5890 -3.9587 -6.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 -1.5908 -3.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 -1.0734 -6.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1642 -1.3852 -8.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6240 -2.5811 -8.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -4.1603 -12.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 -3.7138 -13.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 -4.5318 -14.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 -4.9248 -17.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -0.4496 -15.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4919 0.9771 -16.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 0.5305 -16.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 1.1895 -18.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 2.8007 -20.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 3.8712 -20.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3613 2.2522 -18.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -3.9998 -19.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -2.2688 -19.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5374 -2.6446 -19.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 -4.3756 -19.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -2.6387 -11.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 -3.8971 -10.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4936 -4.2334 -11.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0320 -4.0323 -21.7740 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 50 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 52 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 56 1 0 0 0 0 15 20 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 57 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 26 38 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 76 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 42 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03939824 $$$$ ZINC03939826 -OEChem-08230709463D 78 83 0 0 0 0 0 0 0999 V2000 -2.7838 4.3841 -2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2212 4.4674 -1.1493 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4576 4.8893 -0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 5.3391 -1.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7074 5.7028 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6605 5.6184 0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 5.1768 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4136 4.8049 0.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 4.3400 1.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4850 4.1396 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0687 3.6257 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 2.1986 -0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 1.5721 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2950 2.3167 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 1.6806 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 0.3019 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -0.4470 -0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 0.1891 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4793 -1.8027 -0.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -2.5094 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5040 -3.9906 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -4.6097 -1.7128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8596 -5.9672 -1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 -6.7084 -0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8815 -6.0893 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -4.7308 0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3005 -8.4146 -0.7143 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -0.3888 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3045 -0.6613 -1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6431 -1.3520 -1.8329 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -1.6007 -0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8374 6.1442 -1.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5456 5.2572 -1.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1778 3.9197 -1.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9000 3.0173 -2.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9879 3.4509 -3.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3520 4.7909 -3.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6320 5.6912 -2.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7167 2.5381 -4.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.1397 2.5555 -3.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9077 1.5888 -4.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3354 0.2828 -4.6558 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.9504 0.2293 -5.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1626 1.1822 -4.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0268 3.3993 -2.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 5.1492 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7066 4.5420 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6488 5.4048 -2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5235 5.9046 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5080 5.1152 2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 3.9389 0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 4.0294 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 3.3943 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 2.2617 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 -0.3921 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -2.2887 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3406 -2.1979 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5011 -4.0318 -2.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9465 -6.4499 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9858 -6.6673 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5504 -4.2473 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6771 0.2492 0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -1.3321 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 -1.2993 -2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 0.2820 -2.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3290 3.5834 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6165 1.9752 -2.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1982 5.1288 -4.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9150 6.7334 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2503 2.2463 -2.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5358 3.5633 -3.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8418 1.9281 -5.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9533 1.5553 -4.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8275 0.5291 -6.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5796 -0.7872 -4.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1153 1.1876 -4.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2408 0.8514 -3.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1819 -1.6909 -3.0147 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 78 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 39 44 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 41 42 1 0 0 0 0 41 72 1 0 0 0 0 41 73 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 M CHG 1 78 -1 M END > ZINC03939826 $$$$ ZINC03939828 -OEChem-08230709463D 71 75 0 0 0 0 0 0 0999 V2000 4.1497 5.8764 -2.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4421 6.3202 -1.0881 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 7.0924 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5891 7.6683 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 8.4052 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3813 8.5705 0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3295 8.0098 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3794 7.2611 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 6.6015 1.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 6.0471 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 5.2275 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7915 3.7555 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 2.9783 0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 1.6399 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 1.0865 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 -0.2740 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0102 -1.0872 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7469 -0.5387 0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 0.8265 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 -1.3389 0.7365 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6198 -0.7063 0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7115 -1.7433 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 -2.3766 -0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1256 -3.3319 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7146 -3.6462 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3009 -3.0080 1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2996 -2.0570 1.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9718 -4.8412 0.7994 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1644 -2.5709 1.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1964 -3.2813 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3506 -4.7650 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -5.2087 1.0718 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5716 8.9712 -1.2921 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5878 8.8691 -2.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2529 7.5444 -3.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0502 7.9150 -4.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5911 9.3279 -4.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4379 10.0027 -3.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 6.6174 -2.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 5.7605 -3.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6258 4.9211 -2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 7.5413 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1133 9.1480 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2321 8.1445 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 5.3348 -0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 5.5760 0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3084 3.6482 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4383 3.4070 -0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 1.7200 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 -0.7028 0.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 1.2547 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7739 0.0303 1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6436 -0.2103 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 -2.1280 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4481 -3.8297 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 -3.2532 2.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 -1.5590 2.7304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -2.7661 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 -2.9427 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 -3.0861 -0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 -2.9095 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5708 8.9189 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9255 7.1864 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4961 6.7934 -3.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3935 7.9473 -5.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8705 7.2152 -4.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8107 9.8772 -5.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4800 9.2584 -3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8337 10.6021 -3.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8374 10.6312 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4030 -5.5936 -1.1042 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 71 1 0 0 0 0 33 34 1 0 0 0 0 34 38 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03939828 $$$$ ZINC03939856 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 -0.5505 -4.0621 3.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0926 -2.6417 2.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -2.4821 1.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1488 -2.0383 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1308 -0.8317 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2571 -0.4393 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3735 -1.2651 -0.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 -2.4396 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 -2.7901 0.6876 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3689 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 1.7802 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0566 0.7003 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -0.3864 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8235 -1.7718 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1525 -2.7747 0.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6420 -4.0052 0.7474 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7492 -4.3307 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -3.3984 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9906 -2.0919 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7081 -3.7969 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9170 -3.6004 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1077 -3.9783 -1.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2795 -3.8633 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2812 -3.3903 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4683 -3.2771 1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6687 -3.6281 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6645 -4.0975 -0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4733 -4.2136 -1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4678 -4.7206 -2.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9483 -3.5025 1.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1483 -3.8588 1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3363 -3.7350 1.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3361 -3.2682 3.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1472 -2.9185 3.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9540 -3.0333 2.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6358 -3.1406 3.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9240 -4.4287 4.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1530 -5.3553 4.4375 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5369 -4.2374 2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -4.7800 2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5993 -4.1808 4.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8937 -2.4664 3.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 -1.9238 3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 0.4870 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2656 -0.9915 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 -3.0823 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 1.9995 0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 2.8072 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 -5.3462 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5205 -1.3425 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6409 -4.8446 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8224 -3.1774 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 -2.5527 -0.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 -4.2200 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3514 -3.1143 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4686 -2.9130 2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5930 -4.3698 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5713 -3.8803 -3.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2994 -5.4107 -2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5287 -5.2376 -2.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1492 -4.2276 0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2673 -4.0070 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1528 -2.5552 4.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.7603 3.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4428 -2.9314 3.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5605 -2.3259 4.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0371 -4.5467 5.2620 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 16 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03939856 $$$$ ZINC03939952 -OEChem-08230709463D 68 71 0 0 0 0 0 0 0999 V2000 -4.0866 -1.2293 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -0.8705 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 -1.4238 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8135 -1.4708 1.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 -0.7550 2.3616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4592 0.5505 0.5035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2027 1.0402 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 0.1731 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1544 0.6729 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 2.0366 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 2.9030 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 2.4081 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 4.3885 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4144 4.7966 -1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6394 6.3048 -1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 6.7129 -3.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7685 8.1571 -3.2614 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1912 9.1073 -3.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4531 10.3213 -3.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7699 10.0870 -3.4404 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 8.7912 -3.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 8.1327 -3.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3671 6.9187 -3.3427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5266 8.9465 -3.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 10.3328 -3.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6023 11.0857 -3.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8370 10.4720 -3.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9226 9.0996 -3.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7762 8.3338 -3.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 11.3020 -3.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4292 11.7052 -4.4661 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8820 12.4306 -2.3700 F 0 0 0 0 0 0 0 0 0 0 0 0 9.1383 10.5408 -2.6329 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1987 11.6516 -3.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5883 11.7522 -3.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1891 12.9922 -3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 14.1330 -3.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0349 14.0386 -3.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 12.8041 -3.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6488 -0.8705 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1912 -2.3115 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4726 -0.7615 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 -1.0770 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1120 -2.5133 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7425 -1.0754 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 -0.8919 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9961 -0.0019 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3524 2.4254 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 3.0853 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2631 4.9182 0.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 4.6424 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 4.2669 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5712 4.5427 -1.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1244 6.8346 -1.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 6.5587 -1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3168 6.1832 -3.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4325 6.4590 -3.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 8.9464 -3.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4845 10.8134 -3.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5428 12.1572 -2.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8894 8.6272 -3.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 7.2629 -3.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1940 10.8617 -3.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2660 13.0717 -3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8890 15.1011 -3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 14.9325 -3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 12.7315 -3.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8054 -2.8005 1.8028 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 68 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03939952 $$$$ ZINC03941679 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 -2.6538 3.0165 -2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 3.7477 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 5.1274 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 5.8000 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2605 5.0950 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2349 3.7156 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 3.0318 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 1.5503 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 0.8252 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 -0.5547 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 -1.2275 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -0.5267 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 0.8683 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 1.6238 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8394 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 1.7155 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1346 2.6215 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 0.8501 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 0.5771 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 -0.4490 2.7739 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -0.6784 4.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 2.0866 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 1.7585 -2.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 -1.3344 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 -1.5796 -1.3572 N 0 0 3 0 0 0 0 0 0 0 0 0 -6.1098 -2.7879 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1017 -3.8978 -1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9438 -4.7491 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8565 -5.7639 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9212 -5.9343 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0759 -5.0865 -2.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1663 -4.0682 -2.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3824 -0.6612 -2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7870 -0.8812 -3.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6121 0.0555 -3.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9959 1.1745 -3.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5912 1.3564 -1.9643 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8098 0.4877 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 2.8234 -2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 3.6266 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 2.0705 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 5.6830 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 6.8798 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 5.6257 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 3.1664 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8218 1.3425 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -2.3074 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -1.0576 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -0.0948 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 1.3729 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 1.5220 2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 0.0543 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 -1.2910 5.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 0.2929 4.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -1.1748 4.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9785 -2.2868 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8994 -0.7636 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 -2.5842 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 -3.0878 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1095 -4.6188 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7358 -6.4261 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6322 -6.7295 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9077 -5.2196 -3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2872 -3.4058 -3.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4684 -1.7625 -3.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9483 -0.0842 -4.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6359 1.9101 -3.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4991 0.6709 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 2.7816 -1.6688 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 71 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 39 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03941679 $$$$ ZINC03941680 -OEChem-08230709463D 72 75 0 1 0 0 0 0 0999 V2000 -2.6538 3.0165 -2.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2214 3.7477 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2571 5.1274 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7728 5.8000 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2605 5.0950 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2349 3.7156 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 3.0318 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 1.5503 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8737 0.8252 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8407 -0.5547 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 -1.2275 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -0.5267 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4556 0.8683 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1873 1.6238 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8394 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9658 0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 1.7155 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1346 2.6215 0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3605 0.8501 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 0.5771 2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 -0.4490 2.7739 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8823 -0.6784 4.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6022 2.0866 -1.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8780 1.7585 -2.3273 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 -1.3344 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 -1.5796 -1.3572 N 0 0 3 0 0 0 0 0 0 0 0 0 -6.1098 -2.7879 -2.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1017 -3.8978 -1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9438 -4.7491 -0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8565 -5.7639 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9212 -5.9343 -1.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0759 -5.0865 -2.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1663 -4.0682 -2.6863 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3822 -0.6614 -2.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8092 0.4820 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6238 1.3902 -1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0231 1.1572 -3.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6041 0.0174 -3.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7851 -0.8923 -3.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4483 2.8234 -2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8804 3.6266 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2223 2.0705 -1.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 5.6830 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 6.8798 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 5.6257 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 3.1664 1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8218 1.3425 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6160 -2.3074 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -1.0576 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 -0.0948 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3129 1.3729 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 1.5220 2.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1088 0.0543 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8116 0.2929 4.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 -1.1748 4.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 -1.2910 5.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9785 -2.2868 0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8994 -0.7636 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0391 -2.5842 -3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1325 -3.0878 -1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1095 -4.6188 -0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7358 -6.4261 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6322 -6.7295 -1.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9077 -5.2196 -3.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2872 -3.4058 -3.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5013 0.6623 -0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9528 2.2814 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6632 1.8672 -3.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9174 -0.1613 -4.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4585 -1.7824 -3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 2.7816 -1.6688 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 72 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03941680 $$$$ ZINC03941744 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 3.8011 10.4593 1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 10.0987 1.8857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 8.7724 2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1672 7.8067 2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 8.1680 1.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7888 9.4937 1.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 6.3608 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 5.6914 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 3.9509 1.2772 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6247 3.3102 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 1.8529 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1189 0.8294 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3433 -0.4034 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6702 -1.7610 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6763 -2.7032 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 -2.3016 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -0.9660 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0094 -0.0022 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0106 1.3757 -0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 2.2054 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4071 2.5364 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 1.7023 2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 1.9967 3.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7732 3.1451 4.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0087 3.9852 3.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 3.6760 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 3.4696 5.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 4.4691 6.1334 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 -4.0673 -0.0305 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -4.4814 0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9397 -3.6872 0.9727 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 -5.9312 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -6.8107 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 -7.9194 1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -7.1521 2.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 -6.1482 0.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8298 0.9448 -0.6349 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 11.4955 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7250 10.8532 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 8.4906 2.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2451 7.4141 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 9.7755 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9769 6.3012 2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6809 5.8514 2.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2958 5.7509 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5918 6.2007 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4869 3.4197 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7829 3.8696 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6934 -2.0728 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4147 -3.0453 0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 -0.6659 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 3.1272 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0770 1.6613 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6210 0.8165 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 1.3425 4.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 4.8748 3.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2390 4.3247 1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 -4.7134 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 -6.2356 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1266 -6.2288 1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 -7.2454 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 -8.6968 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0354 -8.3428 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 -7.8358 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 -6.6253 3.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6544 -6.5588 0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3653 -5.2047 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7062 2.6570 6.4440 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 68 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 36 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03941744 $$$$ ZINC03941747 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 -3.2198 -0.5382 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0993 -0.0238 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 -0.5328 -0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 -0.5302 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 1.4832 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9229 2.0864 1.4087 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1946 2.1607 0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 3.5578 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0935 4.3076 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1454 5.6801 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 6.3327 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5578 5.5800 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4948 4.1876 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6573 6.5488 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 7.7687 -0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 7.6600 -0.3007 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8108 8.7860 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 9.0831 -1.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4870 8.4591 -2.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7213 8.7228 -3.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 9.6298 -4.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 10.2599 -3.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3674 9.9830 -2.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 9.9210 -5.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 10.7103 -6.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8727 9.0649 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 9.4794 -2.0126 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1447 10.9983 -1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3834 11.5682 -0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0578 12.7419 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5374 13.3936 -1.6724 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2443 14.6045 -1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6958 15.2102 -2.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4682 14.6478 -3.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7876 13.4764 -4.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 12.8215 -2.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6005 11.6111 -3.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 6.1878 -0.0428 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 -0.1774 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 -1.6282 1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0613 -0.1755 2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5235 -0.1663 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3185 -1.6228 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 -0.1720 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5931 -0.1675 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7483 -1.6202 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0466 -0.1637 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 1.6813 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8633 3.8067 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 6.2509 -0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4017 3.6064 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2425 9.6640 0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1301 8.5308 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1178 7.7608 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 8.2317 -4.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7740 10.9622 -4.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 10.4694 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7989 8.9584 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2693 9.8597 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0222 11.0702 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2304 13.1707 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4288 15.0523 -0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2391 16.1406 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8376 15.1487 -4.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 13.0519 -5.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4169 11.1636 -4.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 9.3114 -6.6173 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 67 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 37 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03941747 $$$$ ZINC03941748 -OEChem-08230709463D 71 76 0 0 0 0 0 0 0999 V2000 -1.5187 2.6012 -2.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 1.5856 -1.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 0.7823 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6592 0.9297 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7875 0.1450 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0391 -0.8063 -0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 -0.9583 -1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 -0.1570 -1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6786 -2.0230 -2.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8226 -2.4331 -2.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0550 -1.7175 -1.0067 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 -1.8933 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 -2.9197 0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3275 -2.5201 2.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0233 -3.4549 3.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 -4.8059 2.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8590 -5.2016 1.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 -4.2569 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9720 -5.8121 3.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 -6.9867 3.6988 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7172 -3.5202 -2.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2069 -5.1189 -2.0002 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3335 -6.2699 -2.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 -5.8163 -3.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2060 -6.6808 -4.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 -8.0533 -3.8633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0285 -8.9706 -4.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9285 -10.2928 -4.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9464 -10.7541 -3.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 -9.8955 -2.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1314 -8.5223 -2.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 -7.6083 -2.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9778 -2.6375 -4.1870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 1.4239 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 0.6485 0.8179 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6507 2.2063 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 2.9457 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4929 2.8628 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8073 1.4407 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8300 1.2494 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0877 2.1910 -2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 3.4716 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 2.8967 -2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 1.6666 0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4780 0.2681 0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 -0.2709 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0665 -2.2312 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 -0.9437 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1253 -1.4743 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5832 -3.1422 4.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0677 -6.2450 1.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5929 -4.5616 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6387 -3.5509 -3.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -3.3150 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3807 -4.7642 -3.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9637 -6.3152 -4.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7946 -8.6282 -5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6203 -10.9952 -4.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8886 -11.8084 -3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 -10.2670 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4654 -7.9515 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5714 2.9208 -1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4667 2.4449 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 3.9852 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9774 3.6194 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7931 2.9632 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8390 1.3819 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6212 0.6968 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 1.5000 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4753 0.2191 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4233 -5.4270 5.0710 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 11 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 71 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 32 61 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 40 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03941748 $$$$ ZINC03941749 -OEChem-08230709463D 66 71 0 0 0 0 0 0 0999 V2000 12.0739 11.0819 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8354 10.4044 1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5374 9.0548 1.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4783 8.3826 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7225 9.0589 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0149 10.4097 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1538 6.9113 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7395 6.7373 0.3562 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2758 5.4596 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1695 4.3948 0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7142 3.0951 0.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3514 2.8377 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4496 3.9110 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9180 5.2219 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 3.3061 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2935 1.9522 0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6135 1.6714 0.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1802 0.3209 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3778 -0.1034 1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5745 0.1598 2.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7541 -0.2256 3.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7405 -0.8822 4.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5457 -1.1501 3.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3645 -0.7609 2.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9377 -1.3056 5.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5197 -2.6952 5.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7506 -3.2816 4.7163 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 4.0176 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7942 5.2276 0.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5814 3.2648 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6069 2.1252 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4751 1.4172 -1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 1.8204 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 1.1033 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0956 1.5200 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1335 2.6445 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 3.3646 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2160 2.9677 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 3.6870 0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3061 12.1365 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8815 10.9296 2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3510 8.5255 2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6807 8.5328 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2010 10.9391 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5092 6.4435 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6427 6.4474 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2288 4.5892 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4162 2.2759 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2243 6.0481 0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5051 1.2171 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4988 -0.3721 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1402 0.3160 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3678 0.6695 1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6874 -0.0160 4.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7538 -1.6631 4.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4310 -0.9702 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6195 -0.6127 6.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9777 -1.2997 6.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 1.8093 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5106 0.5442 -1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0848 0.2277 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0047 0.9683 -0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0713 2.9514 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0516 4.2366 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3807 4.5625 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7815 -3.2815 6.9259 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 66 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 39 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 39 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03941749 $$$$ ZINC03941751 -OEChem-08230709463D 71 76 0 0 0 0 0 0 0999 V2000 -4.0410 -1.4565 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3996 -1.2107 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1008 -0.7375 -1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 -0.5106 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0826 -0.7618 1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3834 -1.2296 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 0.0049 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0402 1.4338 -0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 2.0622 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3385 1.3133 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 1.9357 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 3.3247 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 4.0807 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 3.4433 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 5.4934 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2513 5.4873 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7029 4.2118 -0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1161 3.8257 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6095 3.6824 1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1784 2.5458 1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6595 2.4061 3.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5379 3.3284 3.9450 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1239 6.7160 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 7.1145 -1.3485 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1691 8.2142 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6605 8.8969 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4470 9.9970 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7635 10.4649 -1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5680 11.6023 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8547 12.0279 -3.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3613 11.3526 -4.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5790 10.2479 -4.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2618 9.7780 -2.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4570 8.6415 -2.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0116 6.6724 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 7.2233 -1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4919 7.1912 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 6.6274 2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 7.1197 3.7023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5188 8.1628 3.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 8.7224 2.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 8.2432 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 -1.8255 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9134 -1.3880 -2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -0.5455 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5673 -0.5887 2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 -1.4213 2.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4840 -0.3467 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4961 -0.3607 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 0.2346 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 1.3453 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3130 4.0247 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2288 2.8755 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6979 4.5925 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5014 4.5020 2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2864 1.7263 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6122 7.5237 0.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0634 6.4932 0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4154 8.5429 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8232 10.5117 0.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9568 12.1361 -1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4734 12.9021 -3.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6032 11.7117 -5.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2035 9.7349 -5.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0678 8.1087 -3.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 5.8102 2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7556 6.6871 4.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 8.5417 4.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6169 9.5359 2.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 8.6805 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2357 1.2549 3.5627 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 71 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 41 2 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 42 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03941751 $$$$ ZINC03941762 -OEChem-08230709463D 69 74 0 0 0 0 0 0 0999 V2000 -1.7089 -7.8594 2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7463 -6.7162 2.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 -6.5899 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -7.6068 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 -8.7523 1.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8252 -8.8763 2.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9059 -7.4693 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -7.1538 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2261 -7.5441 -1.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9687 -7.2504 -2.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3845 -6.5758 -3.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0591 -6.1902 -3.8312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6820 -6.4792 -2.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -6.3865 -0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5274 -5.0835 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 -4.3416 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -5.2843 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 -6.5510 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0608 -7.6622 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4216 -7.5158 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9769 -6.2602 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -5.1442 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3629 -6.1267 0.4071 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8611 -5.2044 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1118 -4.5546 1.9523 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3493 -4.9805 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0510 -6.2631 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1957 -5.7458 2.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5438 -4.5383 3.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6626 -3.8838 2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 -2.8903 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 -2.3522 0.6046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5916 -2.1545 0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6648 -0.7560 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 -0.1229 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 1.5956 0.7734 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6708 1.4388 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 0.0740 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8349 -0.5072 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9621 -1.7125 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 -7.9582 3.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4370 -5.9218 2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 -5.6968 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 -9.5487 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -9.7697 3.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 -8.4037 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 -8.0751 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0041 -7.5520 -2.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9634 -6.3503 -4.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3974 -5.6634 -4.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7176 -6.1782 -2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -4.6907 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 -8.6402 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0636 -8.3819 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5923 -4.1703 0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -6.6981 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7365 -4.6940 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3594 -6.8800 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4553 -6.8241 0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0477 -5.4248 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4934 -6.5085 3.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3078 -3.8406 3.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9318 -4.8767 4.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2027 -3.0656 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7383 -3.5130 2.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7283 -2.5913 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8188 -0.5544 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 2.2207 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9104 0.2961 -0.0009 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 46 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 38 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03941762 $$$$ ZINC03941774 -OEChem-08230709463D 67 72 0 0 0 0 0 0 0999 V2000 -4.0171 -7.2859 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -6.8986 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 -6.0435 0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9992 -5.5760 1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 -5.9677 2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0985 -6.8187 3.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8992 -4.6441 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -3.2917 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4669 -2.3182 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 -2.6651 0.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7063 -1.6923 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 -0.3492 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 0.0078 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8370 -0.9931 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4207 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 1.8893 -0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 0.8188 -0.4092 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3998 0.9089 -0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3723 1.0006 -2.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3192 -0.1518 -3.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 -0.0682 -4.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 1.1689 -5.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 2.3217 -4.4189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4059 2.2370 -3.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2907 1.2745 -6.9141 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 3.2555 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 3.7659 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 3.1381 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3847 1.9972 1.6574 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5647 3.8752 1.6942 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 5.1415 1.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6178 5.9279 1.5760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3840 5.3841 0.1335 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 3.3059 2.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0270 3.5864 4.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4270 4.7421 4.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9851 5.0078 5.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 4.1022 6.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 2.9352 5.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 2.6844 4.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 4.3772 8.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9349 3.5873 8.5634 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8055 -7.9537 2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 -7.2639 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8468 -5.7410 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3664 -5.6060 3.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1691 -7.1215 4.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 -4.8527 -0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 -4.7931 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0825 -3.7063 0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6883 -1.9726 -0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8223 -0.7275 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 2.0207 0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8816 1.7968 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9577 0.0219 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2974 -1.1176 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2423 -0.9684 -5.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4066 3.2877 -4.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 3.1368 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 3.8912 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5778 2.2286 2.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4909 3.7566 2.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 5.4396 4.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2945 5.9123 6.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 2.2304 6.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8863 1.7822 4.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0518 5.5040 8.6350 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 34 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 41 42 2 0 0 0 0 41 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03941774 $$$$ ZINC03942658 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 2.4579 3.9418 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 3.1723 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 3.8483 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2362 3.1388 0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2177 1.7496 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 1.7855 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3659 1.1208 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3096 -0.3070 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -0.8649 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6580 -0.1166 -0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7733 3.9999 0.0511 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 2.6788 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3953 3.2866 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 3.1141 -0.9719 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7681 2.3255 -2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6174 2.9447 -3.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1955 2.2128 -4.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9302 0.8505 -4.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0864 0.2301 -3.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5027 0.9627 -2.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4824 0.0613 -5.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3221 0.6716 -6.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 -0.1086 -7.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 -1.4545 -7.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 -2.0026 -6.4279 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2091 -1.2994 -5.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5723 3.7119 -0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6979 2.8879 -0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9580 3.4435 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1087 4.8299 -0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9836 5.6540 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7233 5.0987 -0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4658 5.4281 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6015 4.6128 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8452 5.2198 -0.8863 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9240 6.6008 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8345 7.3442 -0.8845 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6295 6.8118 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7605 4.1328 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 4.8898 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2296 3.3594 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0553 4.9282 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 1.1969 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7905 -0.6549 0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 -0.6448 -0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8998 2.0672 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8825 2.0570 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7217 3.8613 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 3.9987 -3.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 2.6931 -5.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8806 -0.8248 -2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 0.4822 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5212 1.7250 -6.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 0.3289 -8.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3286 -2.0662 -8.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3241 -1.7828 -4.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5812 1.8142 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8294 2.8056 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1006 6.7276 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8520 5.7369 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5107 3.5366 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7444 4.6218 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8929 7.0778 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7609 7.4536 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -2.1932 -0.0488 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 67 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 39 66 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03942658 $$$$ ZINC03942962 -OEChem-08230709463D 80 86 0 1 0 0 0 0 0999 V2000 9.0235 3.1661 7.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1421 2.7342 6.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5506 3.4533 5.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8408 4.6045 5.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7269 5.0395 6.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3140 4.3176 7.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1963 5.3887 4.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7105 5.0324 4.1541 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2445 5.1580 5.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0418 5.8889 3.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8838 5.5729 1.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3763 6.4503 1.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1727 4.4721 1.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8695 3.3118 1.7843 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9428 3.4049 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 3.2989 3.5846 P 0 0 0 0 0 0 0 0 0 0 0 0 6.4732 2.4193 4.2877 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 2.7981 3.8472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 2.0247 1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1355 0.8493 1.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2817 0.4356 1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0029 -0.6396 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5725 -1.3072 2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 -0.8969 3.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7048 0.1815 2.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7764 4.4098 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 4.8453 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0061 6.1698 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0351 6.5960 -2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0374 5.6894 -2.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1151 6.0922 -3.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0645 5.1850 -3.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9920 3.8620 -3.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9629 3.4360 -2.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9602 4.3426 -2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 3.9396 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5206 7.1801 3.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5856 8.2348 3.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6740 8.9506 2.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6240 9.9097 2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 10.1850 3.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5252 11.1683 2.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3861 11.4078 4.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2975 10.6922 5.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3478 9.7329 5.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4413 9.4571 4.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4433 8.4780 4.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4853 2.6041 8.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6967 1.8348 5.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6433 3.1159 4.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1761 5.9413 6.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2216 4.6552 8.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6809 5.1430 3.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 6.4553 4.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 2.7698 4.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 1.8956 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4717 2.0871 0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6157 0.9546 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9007 -0.9603 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1340 -2.1495 3.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0867 -1.4187 4.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8069 0.5020 3.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9262 5.0709 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4972 3.3872 -0.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 6.8686 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0810 7.6255 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1871 7.1152 -3.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8892 5.4962 -4.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7613 3.1634 -3.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9169 2.4065 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8109 2.9166 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6503 7.4517 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 7.1063 4.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9779 8.7413 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6807 10.4561 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6053 11.7311 2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1491 12.1640 3.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9927 10.9024 6.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2909 9.1865 6.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3600 7.9188 5.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 48 1 0 0 0 0 2 3 2 0 0 0 0 2 49 1 0 0 0 0 3 4 1 0 0 0 0 3 50 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 51 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 53 1 0 0 0 0 7 54 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 38 47 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 74 1 0 0 0 0 40 41 1 0 0 0 0 40 75 1 0 0 0 0 41 46 2 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 76 1 0 0 0 0 43 44 1 0 0 0 0 43 77 1 0 0 0 0 44 45 2 0 0 0 0 44 78 1 0 0 0 0 45 46 1 0 0 0 0 45 79 1 0 0 0 0 46 47 1 0 0 0 0 47 80 1 0 0 0 0 M END > ZINC03942962 $$$$ ZINC03943702 -OEChem-08230709463D 58 61 0 1 0 0 0 0 0999 V2000 2.7072 14.6176 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6089 14.3483 -2.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 13.1633 -2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 12.2478 -2.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 12.5147 -1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 13.7016 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5024 10.9560 -3.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3327 11.0725 -4.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 10.8213 -4.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4522 10.9239 -5.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8561 11.2866 -7.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 11.5428 -7.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7368 11.4360 -5.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 9.8893 -2.7268 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0423 9.3227 -1.8566 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 8.3587 -1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3448 7.7557 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 6.2467 -0.3950 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0737 6.0522 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1393 5.6469 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0736 4.1986 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 3.4509 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 4.0894 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 3.3402 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 1.9610 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3538 1.3155 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 2.0582 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4248 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4117 -0.5257 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3406 0.2469 0.0257 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 5.5902 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7594 15.5437 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8029 15.0639 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 12.9530 -3.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4749 11.7974 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 13.9121 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 10.7510 -3.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1577 10.5417 -3.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5128 10.7234 -5.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4510 11.3693 -7.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0327 11.8261 -8.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6761 11.6362 -6.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 7.9772 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3709 8.2056 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6337 7.9448 0.8786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 6.2151 0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4182 5.6762 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5035 4.1841 -0.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7605 3.7122 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5788 3.8421 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 1.3877 -0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 0.2363 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 5.8907 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 5.9172 1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -1.8486 0.0078 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 38 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 40 1 0 0 0 0 11 12 2 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 32 1 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 32 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03943702 $$$$ ZINC03943704 -OEChem-08230709463D 61 64 0 1 0 0 0 0 0999 V2000 3.7677 8.0481 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 8.4106 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 9.2717 -1.9485 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 9.8841 -2.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 10.8240 -3.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 11.8259 -4.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 11.4103 -4.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4111 12.3273 -4.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0715 13.6648 -5.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7877 14.0808 -4.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 13.1610 -4.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9922 14.5632 -5.4585 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 10.0969 -4.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2557 8.9951 -5.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 8.3242 -6.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5616 8.7630 -7.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 9.8699 -6.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4231 10.5356 -5.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0564 8.1117 -8.1924 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 7.7589 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 8.5863 1.1446 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2793 8.7210 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 7.8681 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 8.5875 3.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 10.0669 3.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 10.6940 2.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 12.0654 2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 12.8054 3.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 12.1785 4.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 10.8130 4.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 10.1955 5.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 11.0174 6.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 10.1655 8.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 8.9765 7.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 9.9490 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 7.2711 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 8.9296 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 7.6814 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3566 11.3420 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7364 10.3678 -4.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 12.0016 -5.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5216 15.1237 -4.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8454 13.4852 -4.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1747 8.6562 -4.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 7.4607 -6.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0114 10.2128 -7.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 11.3991 -5.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 6.7532 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 7.7039 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 7.8953 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 6.8329 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 8.4211 3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 8.1871 4.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2243 12.5575 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 13.8713 3.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 12.7517 5.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 11.7783 6.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 11.4995 6.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 9.8069 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 10.5321 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 10.7275 9.2625 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03943704 $$$$ ZINC03943706 -OEChem-08230709463D 61 64 0 1 0 0 0 0 0999 V2000 3.7677 8.0481 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3053 8.4106 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 9.2717 -1.9485 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 9.8841 -2.8548 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 10.8240 -3.7382 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3566 11.3420 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5964 10.0969 -4.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2552 8.9952 -5.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7357 8.3259 -6.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5618 8.7633 -7.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 9.8682 -6.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4232 10.5351 -5.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 11.8259 -4.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4703 11.4105 -4.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4109 12.3282 -4.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0711 13.6644 -5.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7884 14.0804 -4.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 13.1610 -4.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2540 14.8188 -5.5770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3481 7.7589 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 8.5863 1.1446 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2793 8.7210 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 7.8681 2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5330 8.5875 3.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 10.0669 3.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 10.6940 2.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1667 12.0654 2.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1102 12.8053 3.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1901 12.1785 4.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0219 10.8130 4.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 10.1955 5.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3442 11.0174 6.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3847 10.1655 8.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 8.9765 7.9957 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6556 9.9490 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 7.2711 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3652 8.9296 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 7.6814 -0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 8.6555 -4.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 7.4629 -6.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 8.2420 -7.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 10.2101 -7.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 11.3983 -5.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 10.3681 -4.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 12.0029 -5.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 15.1233 -4.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8458 13.4857 -4.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6970 6.7532 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 7.7039 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 7.8953 1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7201 6.8329 2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5349 8.4211 3.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2002 8.1871 4.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2243 12.5575 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 13.8710 3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 12.7517 5.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4289 11.7783 6.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3115 11.4995 6.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 9.8069 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 10.5321 0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 10.7275 9.2625 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 35 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03943706 $$$$ ZINC03943761 -OEChem-08230709463D 77 81 0 1 0 0 0 0 0999 V2000 -9.2508 0.2671 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0864 1.2357 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2992 1.9978 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9629 1.5743 2.2044 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2965 2.5074 3.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1704 2.5807 4.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6324 3.7160 5.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2003 4.7365 4.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3145 4.6461 3.1040 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8840 3.5836 2.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8706 3.2300 1.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.3776 4.0333 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3274 5.0292 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2202 6.2389 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2552 7.1515 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3991 6.8576 -1.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5133 5.6438 -1.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4768 4.7335 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4261 7.7808 -1.5854 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.4956 7.4515 -2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1994 7.6239 -4.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3359 9.0784 -0.9114 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.3342 9.4093 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4781 8.9461 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 8.2501 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4963 8.1324 1.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 8.7026 2.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1000 9.3945 2.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8869 9.5158 1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7207 10.0881 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4582 9.7763 -2.9881 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4620 11.3377 -1.4121 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7860 12.4472 -2.4388 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 13.6581 -1.7052 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6714 11.8103 -3.0482 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 12.7509 -3.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 11.9856 -4.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8548 12.2203 -5.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7908 13.2276 -5.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8090 13.9966 -4.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8916 13.7581 -3.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7030 5.9722 5.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5472 1.4529 5.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3547 -0.3773 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1712 0.8324 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0559 -0.3437 -1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0356 1.9354 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1538 0.6748 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5520 3.8076 6.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6155 3.3802 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2767 4.5639 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8893 6.4687 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1692 8.0943 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 5.4121 -2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5663 3.7897 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 8.1165 -2.6208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 6.4186 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8681 6.7803 -4.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7759 8.5489 -4.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4556 7.6654 -4.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9681 7.8012 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 7.5921 1.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 8.6077 3.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4192 9.8399 3.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8208 10.0561 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6719 11.5872 -0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1997 11.2016 -4.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8407 11.6193 -6.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5080 13.4134 -6.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5403 14.7836 -4.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 14.3590 -2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8999 6.7065 5.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0348 5.7103 6.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5378 6.3935 4.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3212 0.7446 5.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8084 0.9457 4.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0614 1.8526 6.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 47 1 0 0 0 0 2 48 1 0 0 0 0 3 11 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 30 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 27 28 2 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 43 77 1 0 0 0 0 M END > ZINC03943761 $$$$ ZINC03944426 -OEChem-08230709463D 72 76 0 1 0 0 0 0 0999 V2000 0.7563 -4.6805 2.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8092 -4.0175 1.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 -2.6403 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7041 -1.9261 1.7974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3462 -2.5885 2.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3225 -3.9662 2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6757 -0.4246 1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 0.0355 0.1039 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -0.3025 0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7053 -0.3555 -0.9897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 1.6911 0.0828 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 2.3438 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1339 1.7233 0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1185 3.8446 -0.1017 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6692 4.2960 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5445 4.3135 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 5.1863 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3812 5.6180 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1626 5.1752 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6288 4.2991 -1.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 3.8658 -1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 3.7424 -2.7399 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4485 5.5989 -0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9307 6.5004 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3645 6.8577 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9974 6.3065 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2445 6.6080 -1.2955 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9202 7.4429 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2578 7.7813 -0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9184 8.6338 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2884 9.1795 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9950 8.8750 1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2796 7.9977 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0071 7.6797 0.8995 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 4.2588 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 3.4999 -2.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 3.4960 -3.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 4.6555 -4.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 5.9852 -3.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4117 6.2176 -2.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 5.7030 -1.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7766 -5.7565 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -4.5756 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -2.1224 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 -2.0301 2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1449 -4.4841 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6950 -0.0390 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 -0.0008 2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 2.1911 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 5.5312 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 6.2994 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9073 3.1807 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3227 7.4051 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8694 6.0249 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4541 5.6289 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7588 7.3666 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9458 8.8919 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8350 9.8537 1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5200 9.3056 2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 3.9829 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 4.0000 -2.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 2.4745 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 3.5773 -3.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1113 2.5520 -4.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9220 4.7892 -5.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 4.3949 -5.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 6.8046 -4.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4373 5.9737 -3.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 5.6753 -2.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6076 7.2829 -2.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0544 6.1796 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4601 5.9778 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 52 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 35 41 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > ZINC03944426 $$$$ ZINC03944427 -OEChem-08230709463D 72 76 0 1 0 0 0 0 0999 V2000 8.6723 1.8550 0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7264 2.6682 1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3850 2.3451 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 1.2085 0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9360 0.3923 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 0.7182 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5274 0.8560 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8127 1.6231 -1.0608 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3535 1.0256 -2.2312 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7857 3.0363 -0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 1.1667 -1.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4049 1.5904 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8118 2.3780 0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 1.0856 0.0085 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0105 -0.0042 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 1.6043 1.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 2.9667 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 3.4447 2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 2.5565 3.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7462 1.1899 3.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1467 0.7170 2.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 3.0242 4.6986 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 4.4429 4.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 4.7717 6.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 3.7377 6.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 4.0005 8.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 5.2713 8.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0733 5.5859 9.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2633 6.8885 10.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8406 7.9205 9.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2260 7.6543 8.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0120 6.3206 7.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4103 6.0273 6.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7930 1.5764 -1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6610 3.1103 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 3.5309 -2.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 3.9328 -2.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 2.9888 -2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 1.5417 -2.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 1.1452 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7203 2.1077 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0353 3.5561 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6460 2.9804 1.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6274 -0.4980 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0160 0.0827 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0086 1.2228 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 -0.2266 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8758 0.5944 -1.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4007 3.6578 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 4.5089 2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 0.4965 4.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 -0.3467 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5440 4.8727 4.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 4.8573 4.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4943 2.7112 6.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4058 4.7971 10.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7484 7.1266 10.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0034 8.9462 9.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9037 8.4641 7.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 1.1309 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 3.5811 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 3.4069 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7345 2.7037 -3.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 4.3795 -2.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 3.9238 -3.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5789 4.9445 -2.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4141 3.1258 -2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4357 3.2506 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4416 1.4037 -3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9210 0.9211 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 0.0610 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6128 1.5995 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 34 40 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 M END > ZINC03944427 $$$$ ZINC03945588 -OEChem-08230709463D 73 78 0 1 0 0 0 0 0999 V2000 5.5787 -9.3051 2.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2492 -9.1789 1.0909 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1838 -8.8428 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2980 -10.5432 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3455 -11.1563 0.4352 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1364 -11.1067 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7496 -12.3694 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4795 -12.3538 -0.9231 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 -11.0705 -0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9846 -10.2456 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8776 -8.8536 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6786 -8.2675 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 -9.0852 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7735 -10.4569 -1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 -6.9194 -0.6554 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 -6.3952 -1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2446 -4.8970 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 -4.2655 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 -2.8893 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 -2.1883 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1105 -2.8984 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -4.2084 -1.1736 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 -0.7120 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -0.0218 -0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 1.3513 -0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 2.0421 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2214 1.3620 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2784 -0.0110 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 -7.9800 0.0920 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7469 -13.5415 -1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 -13.6904 -2.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0318 -13.0183 -3.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 -13.1500 -5.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1583 -13.9635 -5.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0153 -14.6402 -4.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 -14.5033 -3.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3250 -14.1354 -7.3196 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 -13.6023 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4271 -14.1805 1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8899 -13.1538 2.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 -14.5112 1.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2506 -15.4355 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 -15.8272 0.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 -9.6469 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1274 -10.0240 3.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -8.3343 2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 -8.6309 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -11.0533 -1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 -6.8272 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -6.6469 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2676 -4.8400 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2619 -2.3704 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 -2.3697 -1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8661 -0.5602 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 1.8877 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 3.1166 -0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 1.9064 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1842 -0.5410 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1516 -14.4248 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6923 -13.4344 -1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2560 -12.3868 -3.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4987 -12.6215 -5.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 -15.2756 -5.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5504 -15.0318 -2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 -14.3442 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 -13.3400 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 -12.2858 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8581 -13.6005 3.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 -12.8438 1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 -15.3033 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8124 -14.8438 2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 -13.6221 1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -16.1181 2.4017 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 43 2 0 0 0 0 42 73 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03945588 $$$$ ZINC03945589 -OEChem-08230709463D 74 79 0 1 0 0 0 0 0999 V2000 -1.7805 -1.9522 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6035 -0.4328 -0.7381 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6217 -0.0929 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7590 0.2233 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 1.7191 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 2.7135 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8330 3.9368 0.0508 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 3.7559 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2837 2.3661 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0218 1.7530 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 2.5873 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8893 3.9722 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 4.5816 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3295 2.0650 -0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 2.9917 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7210 2.2361 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7062 0.8530 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9061 0.1632 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0939 0.8996 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0243 2.2908 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 2.9038 -0.0409 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4081 0.2105 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4677 -1.1816 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6926 -1.8172 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8598 -1.0750 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8065 0.3072 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5870 0.9532 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 5.2393 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7217 5.6755 1.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 6.4237 2.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 6.8241 3.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1195 6.4777 4.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 5.7289 3.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 5.3324 2.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2240 5.3893 4.1046 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9763 2.5303 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4931 2.4791 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1441 3.7865 -2.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8404 1.3066 -2.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9889 2.2959 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5808 2.2145 -0.3225 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7483 -2.3002 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 -2.2154 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -2.4234 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7021 -0.0310 -0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7702 -0.1450 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 4.6033 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4550 5.6573 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 3.6239 -0.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3696 3.6130 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 0.3171 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9239 -0.9166 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9345 2.8722 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5570 -1.7621 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7399 -2.8962 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8162 -1.5765 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7209 0.8818 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5465 2.0324 -0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8828 5.9735 -0.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4653 5.1587 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8476 6.6952 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2013 7.4082 3.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 6.7912 5.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6437 4.7520 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2250 1.5989 0.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4413 3.3656 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 3.9190 -2.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5123 3.7500 -3.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 4.6218 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0891 0.3752 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2086 1.2702 -3.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7585 1.4392 -2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6636 2.2230 -2.5308 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 42 2 0 0 0 0 41 74 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC03945589 $$$$ ZINC03946070 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 6.0617 -5.9647 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -5.6522 2.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 -4.3983 1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8495 -6.8151 2.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3865 -7.4147 3.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -8.4810 3.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0972 -8.9480 1.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5559 -8.3452 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4363 -7.2820 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9406 -6.6281 -0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0510 -7.4857 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6449 -6.7644 -2.3156 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9584 -5.7620 -2.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -6.6694 -3.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0563 -7.8228 -3.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1008 -7.7457 -4.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 -6.5169 -5.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 -5.3476 -4.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2089 -5.4338 -3.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 -4.0316 -5.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8771 -3.9526 -6.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4452 -2.6423 -6.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5577 -2.3623 -7.7744 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -1.1054 -8.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6729 -0.6744 -9.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 0.6612 -9.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1553 1.6350 -8.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 1.2499 -7.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9551 -0.0852 -7.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -1.0158 -6.3330 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 1.0396 -10.2986 F 0 0 0 0 0 0 0 0 0 0 0 0 7.0784 -7.6918 -2.9286 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3089 -7.5220 -1.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6275 -8.1571 -2.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9107 -7.3564 -1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3537 -7.5188 -3.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7084 -9.6784 -1.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4865 -10.0608 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4026 -9.2030 0.3769 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1633 -5.4287 3.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8215 -5.9429 0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8279 -5.2197 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4317 -6.9542 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4103 -4.0175 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8871 -3.6371 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6182 -4.6469 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7091 -7.0497 4.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -8.9491 3.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4124 -9.7809 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 -8.7071 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -5.6390 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 -6.5333 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6386 -8.4444 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8315 -7.6517 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3747 -8.7879 -3.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6764 -8.6501 -5.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9437 -6.4583 -6.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -4.5348 -3.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 -3.1298 -4.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -4.8544 -6.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2394 -1.4055 -9.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3202 2.6820 -8.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 1.9949 -7.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4688 -6.4652 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9491 -8.0242 -0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8156 -6.3771 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8130 -7.9133 -1.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8895 -8.1825 -3.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8921 -6.6463 -3.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9425 -10.1426 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6925 -10.0213 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -6.1839 3.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3821 -11.3545 -0.1273 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 17 18 2 0 0 0 0 17 57 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 20 59 1 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 36 1 0 0 0 0 34 35 1 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 2 0 0 0 0 38 73 1 0 0 0 0 40 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03946070 $$$$ ZINC03946216 -OEChem-08230709463D 60 63 0 1 0 0 0 0 0999 V2000 0.0831 1.7293 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 2.5407 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 3.9301 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2331 4.4954 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 3.6838 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1946 2.2946 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3862 1.4242 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5688 1.9474 -0.0257 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 1.1125 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9456 1.8213 0.1418 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8857 2.7611 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2109 2.1105 1.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4575 2.9875 1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1868 4.3567 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4335 5.2337 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7781 5.4098 2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0488 4.0406 3.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8022 3.1636 3.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0683 0.9846 -0.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0884 -0.3798 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1194 -1.1481 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1291 -0.5512 -1.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1036 0.8172 -1.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0734 1.5820 -1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1417 -1.3056 -1.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1032 -2.7078 -1.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2973 -3.3755 -2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2109 -2.6521 -2.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3461 -3.9422 -3.4871 S 0 0 0 0 0 0 0 0 0 0 0 0 -12.5187 -5.2686 -2.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4828 -4.6739 -2.1857 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2365 4.8007 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 4.3092 -0.2242 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1987 0.6555 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 2.1037 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 5.5692 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3315 4.1208 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2705 0.3504 -0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 1.1718 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 2.6303 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2929 2.5115 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3514 4.8327 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9413 4.2312 0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2689 4.7577 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2406 6.2091 0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6662 6.0346 2.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9427 5.8858 3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8842 3.5646 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2943 4.1661 4.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9950 2.1882 3.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9667 3.6396 3.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2998 -0.8447 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1370 -2.2132 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8887 1.2843 -2.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0529 2.6472 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1884 -3.1333 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1248 -2.8688 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2423 -1.5917 -3.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7875 -6.3145 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 6.1402 -0.2118 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 36 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03946216 $$$$ ZINC03946217 -OEChem-08230709463D 62 65 0 1 0 0 0 0 0999 V2000 -8.1856 3.9114 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3287 5.0105 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9781 4.8481 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4319 3.5530 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3052 2.4369 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6940 2.6424 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7567 1.1414 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3965 1.0180 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5950 2.1572 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1094 3.3626 -0.2656 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 1.9999 -0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 0.6105 -0.1618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 0.2928 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5133 1.2975 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 0.9718 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 -0.3542 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2942 -1.3574 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -1.0369 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -0.7066 -0.0372 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8231 -1.7905 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 -0.0987 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6947 -0.5780 1.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -0.0726 2.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6050 -0.4309 2.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3221 0.0954 3.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7652 0.8656 4.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 -0.1509 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5958 -0.5871 -2.5314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 0.3408 -3.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0669 -0.2099 -4.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2067 -0.8537 -3.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5606 -0.0571 -2.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7718 -0.6250 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2538 4.0686 -0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7433 6.0073 -0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3281 5.7106 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3682 1.7987 -0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3934 0.2691 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9430 0.0381 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7005 2.4903 0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6626 2.4555 -1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2090 2.3334 -0.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 1.7536 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 -2.3924 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -1.8209 -0.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 0.9877 1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -0.3863 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1002 -1.1157 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3991 0.9377 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 -1.6093 -2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 -0.5284 -2.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 1.3021 -3.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0464 0.4891 -4.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 0.6073 -5.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6506 -0.9576 -5.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0894 -0.9354 -4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8987 -1.8536 -3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2924 0.9884 -2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 -0.1360 -2.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2697 -0.3286 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 -1.7131 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5953 -0.2780 4.1039 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 27 33 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03946217 $$$$ ZINC03946219 -OEChem-08230709463D 65 68 0 1 0 0 0 0 0999 V2000 -2.0818 1.3896 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 2.3076 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0672 3.5846 -0.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3779 4.1203 -0.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 5.5436 0.0420 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6087 5.8806 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 5.9620 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8421 5.4570 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8562 3.9270 2.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6279 5.9581 2.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1036 5.9729 2.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9666 6.7782 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1264 7.2471 2.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4178 6.9198 3.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5519 6.1191 4.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3950 5.6455 4.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 6.1666 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 5.5964 -2.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7847 6.1688 -3.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0132 7.3100 -3.8276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 7.8770 -2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5096 7.3042 -1.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8822 7.8713 -5.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5672 7.2338 -6.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 7.9913 -7.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 9.1277 -7.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2512 9.8236 -8.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 9.3648 -9.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 10.0319 -10.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2103 9.5567 -12.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0105 8.4162 -12.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 7.7452 -10.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6484 8.2050 -9.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 7.5666 -8.5304 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4735 1.7497 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6385 0.5502 -0.3002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 1.0819 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9009 1.9133 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 0.5097 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8410 7.0490 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5771 5.5328 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8858 3.5537 1.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0622 3.5686 3.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6308 3.5689 1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 7.0480 2.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 5.5983 3.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7155 5.5849 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 7.0376 0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8030 7.8724 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3220 7.2892 4.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7796 5.8634 5.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7185 5.0200 4.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5072 4.7051 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2826 5.7258 -4.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7744 8.7656 -2.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0131 7.7452 -0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 6.2104 -6.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 7.2230 -5.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 9.4554 -6.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 10.7043 -8.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 10.9166 -10.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 10.0706 -13.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 8.0592 -12.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 6.8631 -10.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5379 2.5710 -0.1119 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03946219 $$$$ ZINC03947719 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 -2.9902 0.4995 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0260 -0.4159 -1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 -0.8793 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0134 -0.4303 1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 0.4822 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4615 0.9450 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 1.9397 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.2041 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6712 -1.8738 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9495 -1.1582 0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1077 -1.8475 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0915 -3.0644 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3873 -1.1313 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6690 -1.6472 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7153 -0.7425 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4176 0.6055 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6845 0.6269 0.0618 S 0 0 0 0 0 0 0 0 0 0 0 0 -13.1229 -1.2094 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4044 -2.5755 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7112 -3.0095 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7541 -2.0821 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4720 -0.7153 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1650 -0.2822 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1599 -2.5484 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2025 -1.6196 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.4996 -2.0473 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.7835 -3.4186 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7364 -4.3483 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4408 -3.9162 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1782 -3.8811 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4232 -5.0690 0.0827 O 0 0 0 0 0 0 0 0 0 0 0 0 -22.3043 -2.8796 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.4790 -3.1478 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.6530 -3.3267 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5919 0.8644 -2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4367 -0.7665 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4144 -0.7921 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 0.8334 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3915 2.5607 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 2.5704 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 -2.4944 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6006 -2.5048 0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9624 -0.1883 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8466 -2.7125 0.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0991 1.4432 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5973 -3.2930 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9290 -4.0672 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2788 0.0027 0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9466 0.7755 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9830 -0.5621 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.3056 -1.3285 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9532 -5.4063 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6329 -4.6329 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.9360 -1.9623 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.4374 -4.0487 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.9594 -2.2861 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -24.2478 -2.5825 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.7258 -4.3452 -0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 1.8910 0.0013 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 8 60 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 35 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03947719 $$$$ ZINC03947721 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 -24.3552 -1.0769 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 -24.5824 -2.2979 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.5585 -3.2143 -0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.2900 -2.9077 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -22.0694 -1.6760 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -23.1011 -0.7668 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.1881 -3.8844 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.4216 -5.0758 0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -19.8045 -3.4138 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7427 -4.3232 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4575 -3.8846 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2084 -2.5308 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2669 -1.6211 -0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.5535 -2.0579 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8193 -2.0582 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5693 -0.7051 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2779 -0.2662 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2196 -1.1739 -1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4694 -2.5272 -0.8504 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7601 -2.9660 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8289 -0.7009 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7669 -1.5863 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5025 -1.0658 -1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8375 0.6704 -1.6738 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.5629 0.6338 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2124 -1.7630 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1688 -2.9654 -1.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0751 -1.0722 -1.6689 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7863 -1.7687 -1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6815 -0.7765 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0648 -0.1384 -0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0518 0.7720 -1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6548 1.0436 -2.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 0.4090 -3.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 -0.5043 -3.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 2.0360 -2.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 1.3201 -2.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 0.1264 -2.4978 O 0 0 0 0 0 0 0 0 0 0 0 0 -25.1605 -0.3629 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -25.5637 -2.5336 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 -23.7371 -4.1667 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -21.0922 -1.4344 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -22.9309 0.1876 1.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9352 -5.3705 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6374 -4.5866 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0724 -0.5734 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.3726 -1.3547 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.3887 -0.0023 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0844 0.7808 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6501 -3.2303 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9531 -4.0132 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9196 -2.6406 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2603 1.4561 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1098 -0.1138 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7881 -2.5227 -2.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 -2.2504 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3748 -0.3508 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 1.2709 -0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9675 0.6244 -4.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7672 -1.0026 -4.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5490 2.7904 -1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 2.5173 -3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 2.0076 -2.8979 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC03947721 $$$$ ZINC03948448 -OEChem-08230709463D 75 80 0 0 0 0 0 0 0999 V2000 0.1249 4.2624 6.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 4.2845 5.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 5.2019 4.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 6.1044 4.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 6.0864 5.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9403 5.1650 6.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8084 5.1456 7.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8357 6.0174 7.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 5.9987 9.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4669 5.1976 9.9368 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5217 5.2206 3.2552 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 6.3882 2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 7.4333 3.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5716 6.3953 1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 7.6656 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5719 8.4335 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6629 7.3445 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 6.4355 1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2435 5.2043 0.5608 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 4.9626 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 5.7795 0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 3.7055 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6167 2.7657 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 1.6000 -1.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0050 1.3350 -1.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 2.2678 -1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7016 3.4579 -0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1829 1.7488 -1.9799 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9514 0.5774 -2.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 0.2777 -2.4268 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0354 -0.9395 -2.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 -2.1411 -2.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 -3.4124 -2.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 -3.2756 -2.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 -2.0741 -3.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5511 -0.8028 -2.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9739 -0.2881 -3.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3198 -0.1702 -2.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2016 -0.9907 -3.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1491 -1.9540 -4.4745 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6265 -1.2306 -4.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3103 3.5502 7.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7574 3.5887 5.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5354 6.8173 3.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 6.7847 5.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6252 4.4344 8.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 6.7286 7.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8965 4.3933 2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8402 7.3960 -0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5250 8.2775 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 9.1898 1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 8.8927 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 7.7864 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 6.7875 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2742 6.8692 2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5136 5.4350 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 4.5897 0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6385 2.9647 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0843 0.8816 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 4.1839 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2084 -1.0867 -3.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -1.9939 -1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5352 -2.2385 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 -3.5595 -3.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1225 -4.2684 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 -4.1813 -2.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9867 -3.1285 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9898 -2.2212 -4.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 -1.9766 -3.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 0.0532 -3.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7949 -0.6557 -1.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 0.5547 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2720 -1.0514 -3.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 -1.4658 -4.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 6.8694 9.1441 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 75 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 18 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 30 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 60 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 37 1 0 0 0 0 30 31 1 0 0 0 0 31 36 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 41 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 40 41 1 0 0 0 0 41 74 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03948448 $$$$ ZINC03948759 -OEChem-08230709463D 74 79 0 0 0 0 0 0 0999 V2000 -17.0193 -3.3990 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8012 -2.5196 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6108 -3.2168 1.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4314 -2.5710 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4266 -1.2920 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2376 -0.6317 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0302 -1.2517 0.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0361 -2.5260 1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2315 -3.1995 1.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0056 -4.4427 1.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7353 -4.3989 2.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9296 -3.4478 1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8887 -3.8034 3.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0923 -5.7859 2.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7681 -0.5135 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7971 0.7778 0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0405 1.5381 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2023 0.7555 -0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3562 1.8446 1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8686 2.8545 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4783 -1.2420 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2458 -2.1719 -0.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0508 -2.8513 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0617 -2.6094 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2946 -1.6800 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5016 -0.9984 1.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3154 -1.4389 2.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -0.2556 2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 0.6385 2.4403 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3215 -0.0449 3.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 1.1932 4.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4203 1.4000 5.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5585 0.3474 5.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 0.4907 6.9706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8129 -0.5491 7.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8829 -1.7567 6.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7686 -1.9320 5.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 -0.8788 5.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5098 -1.0254 4.2263 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 -3.3330 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 -3.0554 0.8523 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.9449 -4.3231 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0534 -3.6331 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9272 -2.8671 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8756 -1.5955 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7671 -2.2855 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3594 -0.8138 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1746 -2.8965 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4800 -3.9940 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5595 -4.4287 4.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9135 -3.7593 4.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3024 -2.7978 3.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9498 -6.1648 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1269 -5.7173 3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7420 -6.4638 3.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1396 1.2664 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0696 0.6908 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5438 2.4288 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2844 2.4127 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4652 0.9106 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6286 2.6434 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7947 3.4270 -0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0600 3.4309 -0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0064 -2.3577 -1.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8751 -3.5691 -1.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6836 -0.2797 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6584 -2.1225 2.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9733 1.9803 4.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3875 2.3463 6.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5662 1.4208 7.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0999 -0.4369 8.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2227 -2.5661 6.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8092 -2.8737 5.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 -4.3022 -0.8414 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 19 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 20 63 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 64 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 39 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 35 71 1 0 0 0 0 36 37 2 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 40 41 2 0 0 0 0 40 74 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC03948759 $$$$ ZINC03948779 -OEChem-08230709463D 69 72 0 0 0 0 0 0 0999 V2000 9.5312 0.9125 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 1.6948 -0.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1908 1.1621 -0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 1.8706 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 1.3253 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8397 0.0678 0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0297 -0.6339 0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2034 -0.0880 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0474 -1.8592 1.4228 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -2.5273 1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 2.0783 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 1.4819 -0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 3.4259 0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8428 4.1466 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1347 4.6286 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4666 5.3812 -1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7542 5.8560 -2.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4665 5.0516 -3.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7261 5.4851 -4.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2821 6.7272 -5.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5748 7.5339 -4.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3107 7.0982 -3.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3061 4.1700 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 4.3230 1.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 3.3250 2.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 3.4607 3.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 4.6042 4.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7752 5.6065 3.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 5.4637 2.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 4.7420 5.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 4.0419 6.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 3.3089 6.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0955 2.6007 7.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 2.6069 8.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5241 3.3248 8.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 4.0508 7.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3701 4.8215 8.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 5.4517 7.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 0.7255 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4070 -0.0370 -1.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3771 1.4523 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9963 2.8439 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9265 -0.3577 1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1295 -0.6380 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0112 -1.9190 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1822 -3.4921 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6947 -2.6803 0.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7854 5.0046 0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 3.4814 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1921 3.7706 -2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 5.2938 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4093 6.2393 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2649 4.7160 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8169 4.0830 -3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 4.8550 -5.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4882 7.0674 -6.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 8.5044 -4.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7580 7.7285 -2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4519 5.1554 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 3.6275 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 2.4369 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 2.6791 3.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0328 6.4976 4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7653 6.2436 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 3.2957 5.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9770 2.0351 6.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1810 2.0460 9.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1784 3.3263 9.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 4.8272 9.3427 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03948779 $$$$ ZINC03948780 -OEChem-08230709463D 75 78 0 0 0 0 0 0 0999 V2000 -1.5714 2.0705 2.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8651 2.9682 1.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9272 3.0904 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2460 2.3630 0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 2.4850 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 3.3462 -1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 4.0753 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1474 3.9516 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 4.6694 -0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4028 4.0632 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4115 4.9138 -2.5166 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 4.9095 -3.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 1.7056 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4171 0.5081 -0.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6460 2.3214 -0.4133 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 3.7472 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8346 4.5668 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 6.0576 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 6.8665 1.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 7.2385 2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 7.9764 3.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 8.3507 3.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 7.9836 2.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3106 7.2412 1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8906 1.5649 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2966 0.9827 -1.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 -0.2761 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 -0.8122 -3.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0432 -0.0872 -4.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4899 1.1783 -3.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1146 1.7068 -2.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4430 -0.6604 -5.3356 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7922 -0.8141 -5.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1583 -1.3477 -6.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1889 -1.7299 -7.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8485 -1.5801 -7.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4709 -1.0523 -6.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0099 -0.8954 -5.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 0.5050 -6.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 1.2656 -6.8025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 2.3941 3.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 2.0676 3.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 1.0652 2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4178 1.6976 1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7221 3.4419 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 4.7405 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 3.8554 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 3.1313 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 5.6768 -4.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5448 5.1152 -3.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5651 3.9332 -4.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 3.9405 -1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7732 4.0308 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 4.3076 1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7951 4.3477 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 6.2989 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 6.2933 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 6.9495 2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3861 8.2636 4.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 8.9304 4.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5585 8.2763 3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1321 6.9544 1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6760 2.2289 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 0.7592 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2193 -0.8389 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 -1.7936 -3.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1284 1.7447 -4.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4606 2.6875 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5498 -0.5157 -4.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2036 -1.4675 -7.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4799 -2.1470 -8.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -1.8801 -8.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4257 -1.6105 -6.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8589 -1.0798 -4.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3230 0.9072 -5.9433 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 22 60 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 36 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 40 2 0 0 0 0 39 75 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03948780 $$$$ ZINC03948783 -OEChem-08230709463D 74 77 0 1 0 0 0 0 0999 V2000 3.7064 1.2219 6.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4311 0.9582 6.8706 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 0.5690 6.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6784 0.4449 4.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 0.0445 3.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 -0.2235 4.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 -0.1023 5.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 0.2963 6.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 0.4190 7.8722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 1.6953 8.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 -0.3674 6.1859 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -0.7713 5.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9068 -0.0881 2.3769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0105 0.1494 1.9331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -0.5191 1.4507 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0702 -0.1443 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 -2.0468 1.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 -2.5567 2.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 -4.0844 2.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 -4.5865 4.1521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 -4.8876 5.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5711 -5.3432 6.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9083 -5.5081 6.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8769 -5.2125 5.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5085 -4.7515 4.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0842 -0.0024 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0418 1.5040 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 2.1606 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 3.5413 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0360 4.2694 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1578 3.6080 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 2.2271 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 5.6277 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 6.2513 1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9671 5.5111 2.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4764 6.1477 3.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 7.5264 3.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2392 8.2772 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7171 7.6466 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 8.4436 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1405 7.8917 -1.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 0.3213 5.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6099 2.0233 5.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4096 1.5225 7.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 0.6561 4.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4210 -0.5282 3.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6677 1.6563 9.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 2.4488 8.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4547 1.9543 7.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 0.0155 4.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 -1.6867 4.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 -0.9509 5.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0219 -2.3608 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -2.4580 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0512 -2.2427 3.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6630 -2.1455 3.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 -4.3984 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2041 -4.4955 2.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 -4.7629 4.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 -5.5738 7.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1962 -5.8676 7.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9216 -5.3414 5.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2653 -4.5206 3.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -0.3879 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -0.3385 -0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0455 1.5934 -0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1210 4.0537 -0.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 4.1723 0.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 1.7118 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 4.4358 2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7730 5.5672 4.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0179 8.0146 4.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 9.3514 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4476 9.7843 -0.0135 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 74 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC03948783 $$$$ ZINC03948906 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -9.9967 -1.1396 -2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6406 -1.4205 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3677 -1.1220 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4508 -0.5425 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8085 -0.2567 -2.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0798 -0.5600 -3.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0632 -0.2166 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1827 -1.3649 -1.0403 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0734 -2.3220 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5023 -2.0201 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 -3.0018 2.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9397 -4.2645 1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5004 -4.5578 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5551 -3.5772 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1127 -3.8920 -1.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 -3.9263 -2.7209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3950 -2.5928 -2.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -1.4416 -2.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8677 -0.2621 -2.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 -0.2323 -3.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9712 -1.3994 -4.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -2.5627 -4.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 -1.3971 -5.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0307 -2.4144 -6.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5251 -0.2676 -6.1739 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6711 -0.2871 -7.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 0.4037 -8.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 0.3833 -9.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0178 -0.3244 -9.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -1.0156 -8.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 -0.9956 -7.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -1.6699 -6.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 -2.3741 -6.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3276 -3.0661 -4.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6588 -3.8201 -4.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 -4.5017 -3.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0391 -4.3953 -2.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 1.1620 -8.4964 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9172 1.2082 -9.5355 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6945 1.7398 -7.5061 O 0 5 0 0 0 0 0 0 0 0 0 0 -10.9913 -1.3725 -2.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3570 -1.8730 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0896 -1.3412 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0936 0.2001 -3.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3581 -0.3402 -4.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0975 0.0087 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6805 0.6482 -1.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1134 -1.0314 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9953 -2.7824 3.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8941 -5.0264 2.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 -5.5445 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8511 -3.1355 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6037 -4.8644 -1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -4.2926 -3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 -4.6282 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 0.6371 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 0.6810 -4.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5096 -3.4609 -4.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6683 0.5588 -5.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 0.9211 -10.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 -0.3376 -10.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2932 -1.5676 -8.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0974 -3.1213 -6.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 -1.6711 -6.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 -2.3189 -3.9774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5144 -3.7691 -4.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -4.5673 -5.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4720 -3.1171 -4.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 -5.2269 -3.2482 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 57 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 38 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 M CHG 3 38 1 40 -1 69 -1 M END > ZINC03948906 $$$$ ZINC03949370 -OEChem-08230709463D 69 74 0 1 0 0 0 0 0999 V2000 6.4110 6.8040 -12.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 7.1639 -12.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4842 7.1408 -11.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2295 6.7484 -9.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5883 6.3829 -10.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 6.4190 -11.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3328 5.9904 -8.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 5.9859 -7.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3671 6.3517 -7.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 6.7164 -8.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 6.3336 -6.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 5.9080 -5.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1790 5.8363 -4.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0332 5.4304 -3.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 5.3589 -1.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2632 5.6913 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 6.0906 -2.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8648 6.1693 -3.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7643 5.6123 -0.0037 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7588 6.9912 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6771 7.8291 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 9.0915 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7487 9.5225 1.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8352 8.6820 1.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 7.4184 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 10.7658 2.2689 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 11.5765 2.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 12.9097 2.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 13.1558 3.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1054 14.3607 4.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 15.3194 3.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 16.5774 4.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 17.4777 4.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0314 17.1673 3.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 15.9578 3.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9190 15.0015 3.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 13.8051 2.6093 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4373 5.0821 0.0061 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 3.6671 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2384 3.0645 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 1.5909 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 0.9432 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8549 6.8311 -13.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4978 7.4665 -13.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4474 7.4232 -10.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1994 6.1423 -11.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3707 5.7060 -9.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2519 5.6944 -6.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8505 5.6439 -6.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3379 7.3350 -6.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0568 5.1710 -3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2381 5.0433 -0.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 6.3452 -2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1978 6.4855 -4.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 4.9622 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8376 7.4948 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 9.7439 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 9.0151 2.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6833 6.7636 1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4730 11.7293 0.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 11.0780 2.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 12.3964 3.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0038 14.5700 4.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 16.8295 5.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 18.4451 4.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 17.8983 3.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 15.7332 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 3.6403 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 19 55 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 41 42 2 0 0 0 0 41 69 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03949370 $$$$ ZINC03949375 -OEChem-08230709463D 72 77 0 0 0 0 0 0 0999 V2000 -1.2445 -2.2656 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 -0.7587 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -0.1275 0.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6099 -0.8521 0.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 -0.0280 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1296 0.3705 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0094 -0.5474 -2.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3373 -0.1863 -3.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7766 1.1019 -3.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8909 2.0227 -2.9194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5672 1.6549 -1.6277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0949 1.4611 -5.2222 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9530 0.4615 -6.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3484 1.0380 -7.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7674 2.3651 -7.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1291 2.9045 -8.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0636 2.0851 -9.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4190 2.5702 -11.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3416 1.7463 -12.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9141 0.4269 -12.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5626 -0.0760 -10.9809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 0.7440 -9.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2839 0.2792 -8.6356 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9245 -0.7935 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0403 -2.1535 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0879 -2.8585 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0305 -2.1987 1.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9152 -0.8330 1.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8626 -0.1336 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0649 -2.8891 2.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1201 -4.2925 2.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3252 -4.8849 2.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1617 -4.0529 3.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2587 -4.5722 4.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5064 -5.9519 3.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6146 -6.5567 4.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8200 -7.8942 4.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9446 -8.6720 3.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8608 -8.1188 3.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6150 -6.7406 3.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5617 -6.1685 2.6157 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -0.5970 -0.0113 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2297 -2.6344 1.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 -2.6382 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 -2.6140 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5829 0.8661 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6632 -1.5488 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2474 -0.9048 -4.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2331 3.0260 -3.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 2.3712 -0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9154 0.1301 -6.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5964 -0.3865 -5.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8058 2.9666 -6.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4560 3.9314 -8.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7520 3.5908 -11.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6148 2.1203 -13.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8614 -0.2069 -13.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2341 -1.1011 -10.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3086 -2.6659 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1755 -3.9216 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6475 -0.3172 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7722 0.9295 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1946 -4.4577 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2162 -4.7692 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9430 -2.9982 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9180 -3.9419 4.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2998 -5.9643 5.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6728 -8.3585 4.9143 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1292 -9.7311 3.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1918 -8.7360 2.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3433 0.0094 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 24 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 23 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 41 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 42 43 2 0 0 0 0 42 72 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03949375 $$$$ ZINC03949378 -OEChem-08230709463D 69 74 0 0 0 0 0 0 0999 V2000 -1.1975 13.8427 -4.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1608 13.6018 -4.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7240 12.4174 -4.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 11.4162 -3.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 11.6634 -3.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 12.8976 -3.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 10.6602 -2.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6474 9.4848 -2.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 9.3066 -2.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 10.2452 -3.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 8.0025 -2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 7.1381 -1.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 5.9132 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 5.0241 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 3.7800 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 3.4142 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5558 4.3119 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 5.5523 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 2.0786 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 1.3105 0.6834 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 -0.0217 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -0.7480 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 -2.1451 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 -2.4840 1.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 1.6159 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 1.9694 -1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 1.5413 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 0.7496 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4471 0.3911 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 0.8204 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2861 0.3255 -1.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8258 0.7310 -2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2159 0.1702 -2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7508 -0.6085 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0093 -1.1252 -1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7296 -0.8462 -2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0280 -1.3432 -3.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6919 -1.0513 -4.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1000 -0.2653 -5.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8436 0.2326 -5.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1257 -0.0468 -3.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8877 0.4237 -3.7412 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6191 14.7917 -4.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 14.3675 -4.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 12.2468 -4.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 13.0958 -3.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 10.8156 -2.6194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 8.6945 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 8.1918 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 7.5294 -3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 5.3079 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 3.0889 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 4.0336 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 6.2458 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 -0.2441 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -0.7954 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 2.5812 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 1.8186 -2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 -0.2246 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 0.5419 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 0.3576 -3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.8194 -2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1709 -0.8039 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4395 -1.7313 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4973 -1.9531 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6903 -1.4343 -4.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6475 -0.0475 -6.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3997 0.8404 -5.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -3.0129 2.6816 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 69 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 42 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03949378 $$$$ ZINC03949379 -OEChem-08230709463D 69 74 0 0 0 0 0 0 0999 V2000 1.5558 4.3119 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 5.5523 -1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 5.9132 -1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 5.0241 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6926 3.7800 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6464 3.4142 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 2.0786 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 1.3105 0.6834 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6765 -0.0217 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 -0.7480 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2047 -2.1451 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2868 -2.4840 1.5718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 1.6159 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0580 1.9694 -1.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3339 1.5413 -1.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 0.7496 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4471 0.3911 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 0.8204 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2861 0.3255 -1.2299 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8258 0.7310 -2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2159 0.1702 -2.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7530 -0.6040 -1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0090 -1.1256 -1.7436 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7296 -0.8460 -2.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0283 -1.3420 -3.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6940 -1.0488 -4.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1005 -0.2612 -5.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8434 0.2339 -5.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1257 -0.0468 -3.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8896 0.4281 -3.7388 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9437 -1.5261 -4.4584 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 7.1381 -1.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 8.0025 -2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 9.3066 -2.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 9.4826 -2.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2480 10.6602 -2.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 11.6634 -3.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 12.8965 -3.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 13.8427 -4.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1627 13.6004 -4.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 12.4167 -4.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 11.4163 -3.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 10.2430 -3.2042 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7251 15.0293 -4.6964 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 4.0336 -1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 6.2458 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1498 5.3079 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 3.0889 0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4738 -0.2441 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2300 -0.7954 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5149 2.5812 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 1.8186 -2.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 -0.2246 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7207 0.5419 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1917 0.3576 -3.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 1.8194 -2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 -0.7952 -0.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4393 -1.7313 -0.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4971 -1.9524 -2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6474 -0.0423 -6.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3984 0.8412 -5.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 8.1918 -1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 7.5294 -3.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 8.6905 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 10.8154 -2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0520 13.0945 -3.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7790 14.3652 -4.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 12.2455 -4.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -3.0129 2.6816 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 2 3 2 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 69 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 31 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 43 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 44 1 0 0 0 0 40 41 2 0 0 0 0 40 67 1 0 0 0 0 41 42 1 0 0 0 0 41 68 1 0 0 0 0 42 43 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03949379 $$$$ ZINC03949394 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 8.4692 9.4102 -0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4614 8.4546 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4722 7.3637 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4912 7.2287 -2.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 8.1873 -2.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4881 9.2752 -1.9512 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5033 6.0397 -3.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7026 4.9189 -2.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 5.0706 -1.9183 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5737 3.7478 -3.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7528 2.7411 -3.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0244 1.9284 -3.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2059 0.9249 -3.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1138 0.7414 -2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8504 1.5553 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 2.5584 -1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7602 1.3606 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1234 0.4295 0.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4289 0.0574 -4.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5570 0.6221 -5.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 -0.1894 -6.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -1.5660 -6.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8331 -2.1421 -5.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5726 -1.3380 -4.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 -1.9520 -3.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0031 -2.7122 -2.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8730 -3.2825 -1.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2394 -3.1014 -1.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7435 -2.3546 -2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8818 -1.7719 -3.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 -1.0325 -4.5172 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7975 -0.9942 -4.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1533 -0.2363 -5.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3535 1.1305 -5.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6799 1.8257 -7.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8061 1.1541 -8.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6063 -0.2127 -8.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2799 -0.9079 -7.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 -4.2292 -0.0762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4603 10.2621 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2279 8.5601 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2474 6.6171 -1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7383 8.0841 -3.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7128 10.0217 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5306 5.7100 -3.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0637 6.3201 -4.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0499 3.6026 -4.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 2.0735 -5.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 -0.0328 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2371 3.1922 -1.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 1.6951 -5.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1524 0.2517 -6.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 -2.1923 -6.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -3.2164 -5.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -2.8552 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9144 -3.5499 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8103 -2.2210 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1832 -2.0114 -4.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2383 -0.4960 -3.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2547 1.6552 -4.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8361 2.8935 -6.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0563 1.6980 -9.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7045 -0.7374 -9.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1238 -1.9758 -7.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3842 2.2156 1.0571 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 65 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 39 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03949394 $$$$ ZINC03949638 -OEChem-08230709463D 72 76 0 1 0 0 0 0 0999 V2000 -3.3489 3.2609 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1442 4.0200 0.3919 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9720 3.3387 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9816 1.9690 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2109 1.2788 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 1.9504 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 3.3159 0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 4.0146 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 5.3579 0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 5.9714 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1408 6.3486 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8595 7.6958 1.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8957 8.4119 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 7.2825 -0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7116 1.1922 0.8343 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5419 1.8502 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -0.0023 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6499 0.4934 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 0.7128 -2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 1.1716 -3.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 1.3910 -4.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 1.1889 -3.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8200 0.7352 -2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 0.7008 2.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 -0.2834 2.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -0.7411 4.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 -0.2015 4.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 0.7949 4.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 1.2400 3.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -0.6828 6.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -0.2108 6.9464 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 -1.6451 6.7171 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7183 -2.1843 8.2721 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7110 -3.1640 8.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 -2.4635 8.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3396 -0.8344 9.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3408 0.0285 9.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0428 1.0903 10.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 1.2833 11.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7454 0.4171 10.6141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0424 -0.6417 9.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 2.7784 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2079 3.9239 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3794 2.5016 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 1.4413 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2021 0.2119 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 3.8381 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1976 5.2919 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3561 6.4751 2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8553 5.5908 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 7.5297 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 8.2667 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4317 9.1592 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 8.8719 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 7.2396 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 7.4508 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 -0.6007 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8128 -0.6133 0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5078 0.5307 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4992 1.3489 -3.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6478 1.3796 -4.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7811 0.5709 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2667 -0.6969 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 -1.5125 4.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7967 1.2168 4.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 2.0111 2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8434 -2.0218 6.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3551 -0.1247 9.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 1.7668 10.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 2.1107 11.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2681 0.5677 10.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2610 -1.3185 9.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 17 18 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 34 2 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 39 40 2 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > ZINC03949638 $$$$ ZINC03949994 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 -6.3804 0.8728 4.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6201 2.0647 4.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7188 2.3981 3.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 1.5956 2.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6534 1.9362 1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8845 3.0771 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0244 3.8792 2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 3.5461 3.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 4.3369 4.6588 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3416 5.5558 4.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 5.3039 5.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 6.5761 6.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 6.9061 6.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0247 6.5744 5.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 3.4437 0.3948 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4823 4.4347 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 3.4483 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 4.5400 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9244 4.2889 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8484 5.3159 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 6.5197 -1.0619 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2701 6.7935 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 5.8180 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7670 2.4355 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 1.1369 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 0.2074 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2853 0.5760 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 1.8807 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5017 2.8107 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 2.2569 1.1720 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1324 1.7929 0.2774 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2515 2.3203 0.9765 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 0.3904 0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 2.6394 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0878 2.2856 -2.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 3.0623 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2911 2.7347 -3.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2030 1.6368 -3.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0573 0.8634 -3.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9998 1.1877 -3.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9560 0.9653 3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 0.0203 4.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0595 0.7238 5.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1692 0.7039 2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 1.3099 0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4196 4.7676 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2632 5.9639 3.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9373 4.4216 5.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2058 5.1913 4.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 7.3888 5.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 6.3695 6.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 7.9621 6.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 6.2828 7.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2770 7.4770 5.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 6.1389 6.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 3.6259 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 2.4844 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2155 3.3039 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8672 5.1293 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0236 7.7914 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2844 6.0482 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0017 0.8473 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1799 -0.8069 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 -0.1493 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6915 3.8261 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9407 2.7900 1.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 2.3261 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9170 3.7173 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 3.9227 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1864 3.3387 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0295 1.3830 -4.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9885 0.0056 -4.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1046 0.5835 -3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 28 2 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 39 2 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 M END > ZINC03949994 $$$$ ZINC03950271 -OEChem-08230709463D 78 84 0 0 0 0 0 0 0999 V2000 -6.8334 6.3715 -1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9728 6.7417 -2.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7496 6.1615 -2.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 5.1718 -1.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2181 4.7970 -0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4732 5.4172 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8076 3.8063 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5729 3.2470 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7599 3.6616 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1433 4.5884 -1.6957 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 3.0324 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 2.0610 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0094 1.3964 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 1.6693 -0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1353 0.9882 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 0.0352 -0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 -0.2386 0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 0.4397 0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -0.7066 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -1.4959 1.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 -0.5316 2.4516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9849 0.4689 2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 1.2582 1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 0.2939 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9567 1.4188 3.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8278 2.6053 3.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7389 -1.6565 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7676 -1.5866 -2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 -2.4593 -3.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7905 -3.3998 -3.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 -3.4645 -2.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7329 -2.5926 -1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8162 -4.2567 -4.4092 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -4.1327 -5.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 -5.1573 -6.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6799 -6.0229 -6.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 -6.9580 -7.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5148 -7.0119 -8.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 -7.9458 -9.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4002 -7.9661 -10.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4683 -7.0718 -10.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 -6.1538 -9.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5998 -6.1016 -8.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6774 -5.2070 -7.3617 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7987 6.8483 -1.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 7.5012 -3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 6.4598 -3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1488 5.1385 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4509 3.4972 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2271 2.4844 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6328 3.8026 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3437 2.5479 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7279 2.4133 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8696 1.2003 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6693 -0.9832 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 0.2257 1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0435 -2.2087 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8119 -2.0325 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9431 -1.0939 3.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8857 0.0050 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9337 -0.0676 2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6520 1.9710 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8836 1.7948 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8098 -0.2427 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 0.8562 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -0.8517 -2.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6045 -2.4072 -3.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9710 -4.1960 -2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 -2.6426 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 -3.1331 -5.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 -4.2965 -4.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9472 -5.9545 -5.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 -7.6368 -7.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6119 -8.6442 -9.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 -8.6844 -11.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2219 -7.1081 -11.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 -5.4683 -9.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 0.9467 4.7446 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 2 3 2 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 4 10 2 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 19 24 1 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 26 2 0 0 0 0 25 78 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 66 1 0 0 0 0 29 30 1 0 0 0 0 29 67 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 44 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 74 1 0 0 0 0 40 41 1 0 0 0 0 40 75 1 0 0 0 0 41 42 2 0 0 0 0 41 76 1 0 0 0 0 42 43 1 0 0 0 0 42 77 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 1 78 -1 M END > ZINC03950271 $$$$ ZINC03950578 -OEChem-08230709463D 72 75 0 0 0 0 0 0 0999 V2000 -15.1635 -2.0373 -8.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.2211 -1.2074 -9.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0786 -0.5746 -9.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8729 -0.7724 -9.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8166 -1.6101 -8.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9629 -2.2364 -7.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7476 -0.1509 -9.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5419 -0.4009 -8.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3912 0.3788 -9.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1003 0.1112 -8.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9496 0.8908 -9.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 0.6346 -8.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 1.2198 -8.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5491 1.9605 -9.9603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3178 0.9618 -8.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0883 1.4814 -8.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 0.9933 -7.6021 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9321 0.1876 -6.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1837 0.1587 -7.1612 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -0.5507 -5.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0113 -0.4406 -5.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5115 -1.1285 -4.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3157 -1.9352 -3.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6722 -2.0501 -3.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1975 -1.3587 -4.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2477 -2.6748 -2.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 -2.0043 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 2.0192 1.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 3.5260 1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 4.1421 0.3697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2678 -4.1578 -2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -4.8517 -2.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 -6.2353 -2.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2231 -6.8812 -2.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9059 -6.1994 -2.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 -4.8821 -2.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0578 -2.5312 -7.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.1601 -1.0535 -9.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1240 0.0732 -10.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8782 -1.7692 -7.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9204 -2.8857 -6.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3168 -1.4671 -8.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6670 -0.0808 -7.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6162 1.4450 -9.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2660 0.0587 -10.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8752 -0.9550 -8.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2254 0.4313 -7.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1746 1.9570 -9.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8244 0.5707 -10.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7238 0.0438 -7.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 2.1585 -9.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6289 0.1842 -5.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 -1.0435 -4.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 -2.6783 -3.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2481 -1.4443 -5.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -2.5434 -0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -0.1364 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -0.1202 -1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7574 1.6419 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2076 1.6581 2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4222 -4.3216 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3640 -6.8045 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -7.9607 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8674 -4.3590 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3359 4.1838 2.2934 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 34 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 33 2 0 0 0 0 32 72 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 39 71 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03950578 $$$$ ZINC03950641 -OEChem-08230709463D 72 75 0 1 0 0 0 0 0999 V2000 9.5611 16.1012 -1.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1458 15.6510 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9077 14.4241 -0.6872 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9770 13.5044 -0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5693 12.1870 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7994 11.2834 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6342 11.7384 0.9864 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7771 11.0400 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0858 9.9359 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2508 9.2308 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1036 9.6184 1.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7954 10.7150 2.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6342 11.4265 2.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3710 8.8439 1.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5127 9.4505 1.1214 C 0 0 1 0 0 0 0 0 0 0 0 0 16.5909 10.5154 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8266 8.7568 1.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9853 9.4451 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2992 8.7514 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4405 9.4295 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8316 8.9911 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 22.8751 9.6164 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 23.5346 10.6731 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1472 11.1078 0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1000 10.4861 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2351 9.2589 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1609 8.1443 -0.8078 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0316 16.6093 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 16.1924 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 17.0874 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9377 18.4101 -1.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2470 18.8260 -1.6437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2881 17.9343 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 19.3729 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0810 20.6932 -1.8954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0255 21.5803 -2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7402 21.1178 -1.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5517 19.7947 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5741 18.9707 -1.3078 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0014 16.4610 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1462 15.2631 -1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5593 16.9051 -2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0615 12.2241 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8899 11.7889 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4821 10.2596 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3562 11.3162 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4180 9.6304 -0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4939 8.3739 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4627 11.0152 3.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3940 12.2832 2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6187 8.8915 3.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2266 7.8040 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9830 8.8188 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7807 7.7101 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 18.8289 9.3831 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0312 10.4918 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4555 8.8135 2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 20.2533 7.7047 0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 21.3192 8.1626 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 23.1775 9.2770 -2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 24.3523 11.1593 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 23.6625 11.9334 0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 21.7973 10.8257 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5198 15.1686 -0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 16.7654 -0.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4446 19.8491 -1.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3021 18.2576 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0940 21.0194 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 22.6083 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 21.7852 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5527 19.4317 -1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0702 10.3266 -1.1440 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 2 0 0 0 0 26 72 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03950641 $$$$ ZINC03950643 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 -8.6314 8.4460 4.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7055 8.4757 3.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4512 8.0448 2.5566 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1638 7.5453 2.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0244 7.1040 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6016 6.5878 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3853 5.4247 1.4692 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1623 4.8376 1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8836 3.7048 2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 3.1102 2.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 3.6429 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 4.7751 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1904 5.3704 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 2.9919 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 1.9397 0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1398 1.2329 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.2041 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 2.7542 -1.5826 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 1.4183 -2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 0.1065 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -0.9380 -3.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -0.6797 -4.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 0.6245 -4.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 1.6739 -4.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0470 8.9962 4.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3239 9.4564 5.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5743 9.9473 5.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5682 9.9745 4.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2947 9.5100 3.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0433 9.0240 3.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9163 10.4971 5.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1858 10.9547 6.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4474 11.4445 6.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4027 11.4507 5.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0685 10.9763 4.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8582 10.5204 4.0822 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0737 9.3823 4.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0899 8.3195 5.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9536 7.6147 4.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2194 7.9367 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7367 6.3026 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8862 7.3608 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4684 6.3343 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6387 3.2880 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 2.2284 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 5.1920 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4051 6.2520 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 2.5142 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 3.7484 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.0958 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -1.9577 -2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 -1.4986 -5.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 0.8224 -6.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 2.6922 -4.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5560 9.4310 6.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7873 10.3068 6.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0650 9.5312 2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8317 8.6647 2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4195 10.9314 7.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6844 11.8097 7.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3976 11.8230 5.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8096 10.9799 3.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 1.8910 0.0013 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 17 18 2 0 0 0 0 17 64 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03950643 $$$$ ZINC03950644 -OEChem-08230709463D 66 69 0 1 0 0 0 0 0999 V2000 6.2203 -2.4972 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1948 -0.9905 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3042 -0.3247 -0.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5423 -1.0118 -0.0824 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6839 -0.1524 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9588 -0.9982 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0295 -1.7297 -1.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1091 -2.5364 -1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0832 -2.6177 -0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1769 -3.4424 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3065 -4.1785 -1.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3399 -4.0949 -2.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2417 -3.2756 -2.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5036 -5.0730 -2.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6257 -4.2833 -2.7349 C 0 0 2 0 0 0 0 0 0 0 0 0 16.2545 -3.8461 -3.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7764 -5.2071 -3.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8648 -4.9961 -2.5602 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0806 -3.2165 -1.8397 N 0 0 0 0 0 0 0 0 0 0 0 0 17.6843 -2.0725 -2.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8593 -1.9472 -3.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4522 -0.8127 -4.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8810 0.1933 -3.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7130 0.0695 -2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1161 -1.0601 -1.5194 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9050 -0.2746 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8807 1.1225 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6764 1.7894 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4807 1.0710 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5036 -0.3238 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7065 -0.9930 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 1.7905 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 1.7509 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2364 3.1340 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 3.8485 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 3.1842 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2168 -2.8553 -1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1210 -2.8481 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3414 -2.8782 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6569 0.4811 -0.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6736 0.4721 0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8284 -0.3464 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9436 -1.6945 0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9844 -2.0398 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9333 -3.5095 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4438 -4.6703 -3.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4868 -3.2109 -3.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8476 -5.4357 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2260 -5.9200 -2.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9625 -3.3046 -0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5287 -2.7345 -4.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5849 -0.7128 -5.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3484 1.0776 -3.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 19.0494 0.8569 -1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9856 -1.1563 -0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8063 1.6790 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 2.8692 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5772 -0.8789 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7239 -2.0729 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1441 1.1982 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 3.6581 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 4.9282 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 3.7431 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5922 -6.2644 -3.8469 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 17 18 2 0 0 0 0 17 66 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03950644 $$$$ ZINC03950847 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 -1.1940 -3.5073 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -2.2113 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -2.1095 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2349 -0.6802 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 0.0447 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 1.4245 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 2.0913 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3868 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 -0.9644 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 -0.6902 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9347 -0.5892 -1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9487 0.6343 -2.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4093 0.7265 -3.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8669 -0.4039 -3.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 -1.6271 -3.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 -1.7191 -2.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4517 -0.2877 -5.6190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5478 2.1357 -0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 3.5602 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 4.1731 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 4.5073 -1.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 5.0532 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6692 5.4642 -1.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8767 5.9995 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2689 6.1619 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4150 5.7721 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1931 5.2308 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8056 4.6112 1.3317 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8989 -3.2496 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2134 -3.6227 -1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4276 -3.6419 -1.8615 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7231 -3.9925 -3.2012 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1175 -3.9724 -3.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 -4.3594 -4.9562 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 -4.6251 -5.6466 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3889 -3.8145 -1.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 -4.2765 0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1400 -3.3683 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3775 -0.4712 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1457 3.1710 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 1.9141 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9448 -1.4989 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 0.2496 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5956 1.5174 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4161 1.6816 -3.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2146 -2.5100 -3.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 -2.6739 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 3.8864 -0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 3.8772 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3968 5.3525 -2.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5471 6.3055 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2328 6.5895 -0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7057 5.8915 1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8148 -2.9450 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -4.1089 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -3.8739 -2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5122 -2.9699 -3.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6435 -4.6798 -2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 -4.4088 -5.4745 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 10 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03950847 $$$$ ZINC03951807 -OEChem-08230709463D 76 79 0 0 0 0 0 0 0999 V2000 3.5529 -2.0531 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 -0.6249 -0.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 0.0313 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 -0.6833 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3961 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 2.1003 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 1.4255 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5444 2.1258 -0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 3.5512 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 4.1614 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 5.6876 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9412 5.6123 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3706 6.1459 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3657 7.6598 -1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4308 8.3194 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0286 7.7227 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6893 8.1722 -0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4583 8.1954 -2.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2557 9.5145 -2.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1860 10.6834 -2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0050 11.8939 -2.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8832 11.9345 -4.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9476 10.7651 -4.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1338 9.5551 -4.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9179 8.0222 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4326 8.5717 -0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7704 8.4087 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5958 7.7050 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0822 7.1600 -2.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7433 7.3186 -2.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2583 -0.7579 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4415 -0.0988 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6514 -0.8224 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 -0.1610 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0513 -0.8862 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0326 -2.1032 0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5683 -2.4494 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 -2.4045 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0192 -2.3949 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2468 -1.7631 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 1.9236 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 3.1802 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 3.8826 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9142 3.8724 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3934 3.8300 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3768 3.8402 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 6.0189 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2098 6.0088 0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 4.5367 -0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5590 5.8162 -2.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0012 5.6664 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7584 5.9300 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0146 7.8740 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3900 9.3927 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8038 8.1377 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 7.9168 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3639 8.1800 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1356 7.3844 -2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2768 10.6512 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9543 12.8075 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7373 12.8797 -4.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8521 10.7967 -5.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1838 8.6415 -4.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7887 9.1252 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1718 8.8348 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6420 7.5814 -0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7271 6.6106 -3.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3421 6.8930 -3.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 -1.8377 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 0.9811 0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6348 -1.9022 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8553 0.9188 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0979 6.2685 0.0078 N 0 3 0 0 0 0 0 0 0 0 0 0 6.5146 6.1132 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2306 -0.2293 0.0671 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 32 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 74 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 74 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 74 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 19 59 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 61 1 0 0 0 0 23 24 2 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 25 64 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 29 30 2 0 0 0 0 29 67 1 0 0 0 0 30 31 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 32 33 2 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 33 71 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 35 36 1 0 0 0 0 35 73 1 0 0 0 0 36 37 2 0 0 0 0 36 76 1 0 0 0 0 74 75 1 0 0 0 0 M CHG 2 74 1 76 -1 M END > ZINC03951807 $$$$ ZINC03954807 -OEChem-08230709463D 60 65 0 0 0 0 0 0 0999 V2000 4.2056 -1.5164 6.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 -0.6170 6.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0307 -0.7921 5.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9479 -1.8668 4.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9916 -2.7693 4.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1228 -2.5911 5.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7172 -2.0579 3.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8856 -1.3753 2.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -1.4481 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -2.1658 1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 -2.2501 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 -1.6146 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0980 -0.8949 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -0.8113 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 -0.3472 -1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 -0.7705 -2.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1313 -1.5284 -1.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4567 -2.1504 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 -1.1833 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8846 -0.1106 -1.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8308 0.7794 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3793 0.5916 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9762 -0.4848 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0344 -1.3734 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5361 -2.7260 1.4109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2776 1.5911 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9742 2.6188 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3859 1.8968 -1.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2118 -0.4628 -3.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 0.3196 -4.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3785 0.4876 -2.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -0.0403 -3.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 0.7402 -3.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3894 2.0457 -4.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1753 2.5806 -3.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 1.8041 -2.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1523 3.9004 -4.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0877 -1.3792 6.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2241 0.2227 6.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2134 -0.0894 5.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9251 -3.6114 3.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9402 -3.2935 5.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1502 -1.6535 4.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5659 -3.1211 3.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3594 -2.6604 2.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2249 -2.8096 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8492 -0.2553 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 -2.4115 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 -3.0518 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4580 0.0331 -2.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4001 -0.6329 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2624 3.3329 -0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8850 3.1257 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1039 -1.0598 -2.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6628 0.3299 -4.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0781 2.6519 -4.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6562 2.2164 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 4.2737 -3.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 4.4435 -4.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3821 -1.0475 -3.9084 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 28 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 37 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03954807 $$$$ ZINC03954809 -OEChem-08230709463D 60 65 0 0 0 0 0 0 0999 V2000 2.8097 -10.0232 -6.7025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 -10.5598 -5.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8089 -9.7403 -4.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5947 -8.3843 -4.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 -7.8485 -5.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5955 -8.6671 -6.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4772 -7.4909 -3.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 -7.0011 -2.9206 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 -6.1746 -1.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6827 -5.8435 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 -5.0084 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 -4.4894 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -4.8182 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 -5.6670 -1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2317 -4.1217 0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6659 -3.4218 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3080 -3.6449 1.3992 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3704 -3.0716 2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1696 -4.0391 3.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1980 -4.2770 4.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 -5.1650 5.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 -5.8180 5.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 -5.5763 4.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -4.6872 3.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6690 -4.3850 2.5305 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 -6.6307 6.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0004 -6.1621 7.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 -5.5691 6.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3968 -2.5788 2.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5977 -2.4292 2.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6606 -4.1595 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5013 -5.1299 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8356 -5.1617 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3518 -4.2334 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5394 -3.2643 -1.2806 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1835 -3.2172 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3109 -2.1918 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7652 -1.3841 -2.3131 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 -10.6633 -7.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 -11.6193 -5.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 -10.1596 -3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3107 -6.7897 -5.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -8.2478 -7.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -8.0582 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 -6.6511 -3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7328 -6.2462 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8309 -4.7584 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9600 -5.9247 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 -2.8814 1.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 -2.1355 2.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1439 -3.7696 4.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8206 -6.0817 4.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 -6.9948 7.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -5.4162 8.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1081 -5.8574 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4828 -5.9159 0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3981 -4.2693 -0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9495 -2.5445 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 -2.1569 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7364 -1.9698 3.3495 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 2 3 2 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 28 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03954809 $$$$ ZINC03955576 -OEChem-08230709463D 62 67 0 1 0 0 0 0 0999 V2000 -9.2466 6.2800 -1.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1212 6.8712 -2.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8700 6.5673 -1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7443 5.6729 -0.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8693 5.0781 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1209 5.3852 -0.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3802 5.3417 -0.1930 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6201 5.5960 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1401 6.1319 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9311 5.5578 2.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3110 3.9448 0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0767 3.3737 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9483 4.1629 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6945 3.5837 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5638 2.2110 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 1.4210 0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9470 2.0025 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2937 1.6233 0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1563 0.1750 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -0.1597 1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3517 -0.5511 2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 -0.8634 3.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1953 -0.7724 4.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9821 -0.3751 3.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -0.0691 2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4692 0.4298 1.7054 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4716 -1.1228 5.7206 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7298 -1.8208 5.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -1.2709 4.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8980 2.4556 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1269 2.6899 -1.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6658 3.8504 -2.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8787 4.0700 -3.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5492 3.1147 -4.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0044 1.9521 -3.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7926 1.7410 -2.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 0.2825 -1.5721 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6258 3.5583 -5.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 4.9717 -5.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5354 5.1120 -4.3238 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2242 6.5174 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2194 7.5702 -3.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9907 7.0289 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7707 4.3760 0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0002 4.9236 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0501 5.2305 -0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 4.1983 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5938 0.3527 0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 1.3887 0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 -0.3303 -0.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 -0.1553 -0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2604 -0.6167 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 -0.3037 4.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5688 -2.8919 5.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 -1.6205 6.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7533 3.4122 0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7638 1.9488 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 4.5877 -1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5246 1.2098 -4.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2862 5.5323 -5.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 5.2994 -6.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1584 7.4736 1.0322 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 9 10 2 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 29 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 40 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03955576 $$$$ ZINC03960591 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 -7.2475 4.9315 3.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5481 4.9802 2.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2157 5.3379 2.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5718 5.3824 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2665 5.0729 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5971 4.7100 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2427 4.6652 1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5927 4.3032 1.3885 N 0 0 1 0 0 0 0 0 0 0 0 0 -9.4364 5.2812 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8028 2.9503 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2069 2.5003 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2299 2.7615 0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5218 2.3520 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7986 1.6796 1.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7714 1.4129 2.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4686 1.8242 2.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0601 0.6930 3.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1643 0.4623 4.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 5.7351 1.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6603 5.7600 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2152 6.1697 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 5.3296 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9638 6.1305 0.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 7.2909 0.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 7.4208 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 8.7109 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 9.4925 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 9.5474 -1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 3.8463 -0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5843 3.1610 -1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 1.7799 -1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 1.0770 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 1.7509 1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 3.1320 1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 3.9762 2.4023 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2814 4.0416 -2.4299 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.6862 5.9056 4.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0339 4.1773 3.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5282 4.6763 4.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6753 5.5834 3.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7654 5.1121 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1367 4.4650 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1411 5.3319 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4804 4.9757 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3136 6.2618 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6547 2.9579 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0911 2.2644 1.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0187 3.2871 -0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3154 2.5587 -0.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8075 1.3602 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6685 1.6171 3.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1884 6.4750 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 4.7676 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5497 8.4914 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1611 9.7120 1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 10.4256 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 8.8965 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 9.7670 -1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2265 8.9907 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6043 10.4806 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 1.2481 -1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 -0.0026 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 1.1964 1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3169 0.2925 4.1607 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 2 0 0 0 0 17 64 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 36 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03960591 $$$$ ZINC03961056 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 -7.2958 -0.0876 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6963 0.2596 1.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5085 0.9666 1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9203 1.3268 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5227 0.9845 -1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7079 0.2729 -1.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 2.0979 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 1.1196 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 1.8693 0.0179 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2113 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 1.9679 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2403 3.3638 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 4.0636 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6349 3.3850 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 2.0018 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 1.2897 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9751 1.2712 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4077 1.0313 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7457 0.2895 -1.5022 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4771 0.8466 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2393 0.1595 -2.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6128 -0.4607 -2.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1445 -0.7684 -1.9058 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3079 -0.6926 -4.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6927 -0.3431 -5.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3454 -0.5550 -6.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6177 -1.1291 -6.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2304 -1.4841 -5.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5840 -1.2687 -4.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3189 -1.3625 -7.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5922 -1.9309 -7.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2381 -2.1513 -9.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6290 -1.7986 -10.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3671 -1.2286 -10.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7100 -1.0092 -9.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4505 -2.0715 -11.8154 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5663 -1.0833 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4797 -1.4326 -0.5104 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2237 -0.6403 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1558 -0.0218 2.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 1.2379 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0655 1.2697 -2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1764 0.0020 -2.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5721 2.7205 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 2.7301 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5027 0.4971 -0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 0.4874 0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 2.8392 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 3.8946 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4184 5.1435 0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5627 3.9377 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 0.2099 -0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7292 1.8708 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8662 0.3141 0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6536 0.4317 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5166 1.9884 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6093 -0.4200 -3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2843 1.1471 -3.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7064 0.0970 -5.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8730 -0.2818 -7.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2148 -1.9284 -5.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0585 -1.5436 -3.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0702 -2.2019 -6.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2226 -2.5953 -9.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8965 -0.9550 -11.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7260 -0.5642 -9.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6137 -1.9181 -0.8173 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03961056 $$$$ ZINC03961062 -OEChem-08230709463D 67 69 0 1 0 0 0 0 0999 V2000 -4.7378 11.5078 -5.7802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8643 10.4813 -5.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6222 10.7250 -7.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2709 9.0711 -5.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6203 8.7821 -4.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0521 7.4318 -4.5805 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4243 6.9571 -3.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 7.6494 -2.4918 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 5.5944 -3.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9580 4.7968 -4.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 3.5263 -4.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7773 3.0419 -3.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6681 3.8269 -2.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2055 5.0976 -2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9660 3.2909 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 3.6385 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2350 3.0943 0.0069 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7441 3.4725 0.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6961 3.5480 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3662 3.1166 1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7370 2.5064 2.1127 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7821 3.4355 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5110 4.1349 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8300 4.4362 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4494 4.0366 1.9426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7265 3.3337 2.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 3.0352 2.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8772 4.3586 2.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4980 3.9655 3.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8288 4.2627 3.5716 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5446 4.9600 2.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9314 5.3576 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6027 5.0605 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2168 5.3376 2.8872 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 1.5884 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 0.9442 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0524 11.4079 -6.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1605 12.5124 -5.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1979 11.3342 -4.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5497 10.5812 -5.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4248 9.9937 -7.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0450 11.7296 -7.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9369 10.6251 -8.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 8.9984 -6.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0626 8.3451 -6.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3711 8.8548 -3.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8286 9.5081 -4.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1277 6.8794 -5.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4606 5.1735 -5.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 2.9082 -5.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 2.0463 -3.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1235 5.7079 -1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0845 2.2081 -1.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 3.7382 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6407 4.7213 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 3.1912 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 3.1345 -0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7387 4.6339 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 4.4404 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3915 4.9793 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2079 3.0252 3.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 2.4914 3.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9393 3.4258 4.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3117 3.9552 4.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4941 5.9016 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1252 5.3714 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0110 0.9628 0.0073 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 13 2 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 16 56 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03961062 $$$$ ZINC03961351 -OEChem-08230709463D 75 79 0 0 0 0 0 0 0999 V2000 0.1283 4.0499 -1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.5973 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 4.1600 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 4.1106 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 2.0918 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4960 1.3582 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5164 -0.0220 -1.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 -0.6719 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 0.0665 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 1.4465 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2358 -2.0299 -0.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4398 -2.6283 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 -1.9571 -0.1896 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5212 -3.9718 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -4.6288 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2088 -4.9336 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8474 -6.1425 1.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1902 -6.4278 3.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9049 -5.4944 3.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2643 -4.2810 3.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9220 -4.0063 1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 -3.4868 4.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0629 -4.3522 5.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 -5.5382 5.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2910 -6.5260 6.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 -6.3207 7.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 -5.1386 7.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6134 -4.1555 6.7684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3594 -4.7362 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 -5.4406 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 -6.2009 -1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 -6.2555 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 -5.5423 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4683 -4.7885 0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 -7.0651 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -7.1120 0.2702 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 -7.7524 -1.7919 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 -8.5560 -1.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7085 -9.2283 -3.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9639 -10.0549 -3.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 -10.1016 -2.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 3.6842 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 5.1388 -1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3984 3.6490 -2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 3.8376 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 5.2490 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 3.7944 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 3.7098 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 5.1996 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2743 3.7882 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7335 1.8646 -2.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 -0.5947 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6636 -0.4371 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6302 2.0218 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 -5.5569 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 -3.9691 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2945 -6.8656 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9055 -7.3725 3.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 -3.0650 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4945 -2.5550 4.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0298 -3.2781 3.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7765 -7.4504 5.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 -7.0859 8.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9370 -4.9832 8.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1297 -3.2335 6.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7826 -5.3941 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2574 -6.7512 -2.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 -5.5826 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 -4.2373 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 -7.7150 -2.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6588 -9.3191 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5287 -7.9118 -1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 -8.4652 -4.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 -9.8725 -3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2215 -10.7394 -4.5049 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 52 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 53 1 0 0 0 0 10 54 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 55 1 0 0 0 0 15 56 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 57 1 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 19 24 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 41 2 0 0 0 0 40 75 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03961351 $$$$ ZINC03961354 -OEChem-08230709463D 78 82 0 0 0 0 0 0 0999 V2000 -0.6154 12.3619 1.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1718 11.8891 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0858 10.5305 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 9.6345 1.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8986 10.1165 2.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9755 11.4771 2.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3566 8.1730 0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7180 7.2779 1.7947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 5.9199 1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 5.4440 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1787 6.3331 -0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 7.6922 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 4.1052 0.1268 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 3.4507 -0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3009 4.0679 -0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2534 2.1113 -0.2577 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 1.4116 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2300 1.0172 0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9885 -0.2098 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -0.5694 2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5923 0.2933 2.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 1.5181 2.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1565 1.8800 1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3349 -0.1013 4.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3344 -0.3469 5.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0882 -0.7475 6.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8854 -2.0268 6.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8859 -1.7813 5.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1320 -1.3806 3.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 1.3886 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5350 0.7466 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7064 0.0365 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2832 -0.0394 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 0.6019 1.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.3182 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2986 0.5218 2.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7744 1.0811 3.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 -0.1712 2.9017 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0506 -0.2504 4.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3280 -1.0894 4.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9552 -1.1710 5.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4341 -0.6151 6.4631 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 13.4258 1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 12.5843 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2603 10.1624 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1839 9.4265 3.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 11.8518 3.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 7.6475 2.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9122 5.2259 2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 5.9600 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 8.3834 -1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1142 2.0699 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 0.5181 -1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2679 -0.8857 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 -1.5261 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5617 2.1920 2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3484 2.8368 0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0168 0.6995 4.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6524 -1.1478 5.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 0.5645 5.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7702 0.0534 6.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3755 -0.9224 7.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4225 -2.3122 7.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 -2.8277 6.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5679 -0.9804 5.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4538 -2.6927 4.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8448 -1.2057 3.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4500 -2.1815 3.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0887 0.8030 -2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1721 -0.4604 -1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 -0.5947 0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0320 1.8167 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8592 -0.6174 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2948 0.7532 4.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -0.7153 4.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0838 -2.0931 3.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0284 -0.6246 3.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0928 -1.8612 5.7020 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 29 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 72 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 40 1 0 0 0 0 39 74 1 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 42 2 0 0 0 0 41 78 1 0 0 0 0 M CHG 1 78 -1 M END > ZINC03961354 $$$$ ZINC03961357 -OEChem-08230709463D 79 84 0 0 0 0 0 0 0999 V2000 -4.6769 5.0961 6.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 3.7331 6.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3149 2.8777 5.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4965 3.3873 4.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2793 4.7603 4.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8671 5.6081 5.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 5.0128 2.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 3.6591 2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 2.7096 3.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6539 1.3601 2.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 0.9798 1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 1.9310 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3038 3.2694 1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 1.5079 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 1.4992 -1.4707 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3068 2.6486 -2.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1926 3.1255 -2.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 4.2573 -3.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 4.9334 -3.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6277 4.4547 -3.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 3.3193 -2.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6211 6.1500 -4.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6828 6.7370 -4.7172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5440 6.6104 -5.3027 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6524 7.8180 -6.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 8.1209 -6.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 9.3632 -7.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4641 9.9464 -7.6939 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8654 0.3802 -1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4777 0.3438 -2.8751 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -0.6976 -1.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4615 -1.8211 -1.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 -2.1842 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 -3.3234 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7102 -4.1075 -2.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 -3.7508 -2.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8424 -2.6095 -2.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3906 -5.3528 -2.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 -4.9782 -3.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4205 -6.2425 -4.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6624 -7.2027 -2.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3233 -7.5773 -2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 -6.3130 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1363 5.7614 6.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 3.3373 6.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 1.8142 5.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 6.6725 4.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 5.6481 2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 5.4814 3.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1772 0.6143 3.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8086 -0.0645 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 4.0099 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 0.5079 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4493 2.2083 -0.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7506 2.6051 -2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 4.6244 -4.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5717 4.9746 -3.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 2.9486 -1.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3031 6.1421 -5.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3974 7.6608 -6.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9535 8.6580 -5.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 8.2781 -5.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 7.2810 -7.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 -1.5746 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2996 -3.6041 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 -4.3651 -3.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8720 -2.3315 -2.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7565 -5.8362 -3.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3638 -4.4948 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 -4.2942 -4.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7864 -6.7260 -4.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3745 -5.9757 -4.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1545 -8.1034 -3.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2965 -6.7193 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6891 -8.0607 -3.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4956 -8.2614 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6785 -6.5799 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 -5.8296 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6638 9.8217 -8.2773 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 2 0 0 0 0 27 79 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 38 43 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 41 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 42 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 42 43 1 0 0 0 0 42 75 1 0 0 0 0 42 76 1 0 0 0 0 43 77 1 0 0 0 0 43 78 1 0 0 0 0 M CHG 1 79 -1 M END > ZINC03961357 $$$$ ZINC03961366 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 1.1529 3.5754 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 2.1954 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 1.4799 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 2.1626 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 3.5427 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2481 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0760 5.7549 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0961 6.2511 -1.3435 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.3747 6.4819 -2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 7.8978 -1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6229 8.1869 -0.6786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 9.4865 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6565 10.4951 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 10.2051 -2.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4497 8.9064 -2.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1088 11.9109 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 12.3800 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0495 13.8173 0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5784 13.8735 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0970 13.4044 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6378 11.9670 -1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0984 6.5030 -2.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0776 6.9690 -3.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 7.2238 -3.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4789 7.0045 -3.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4964 6.5314 -2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 6.2831 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 7.2722 -4.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8074 7.0813 -3.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7277 7.7282 -5.3104 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 7.9941 -6.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6860 8.4991 -7.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 8.7726 -8.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0351 8.5830 -7.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 -0.7705 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4628 -2.3662 -0.0065 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0714 -1.9965 -0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1199 -0.7133 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 4.1310 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1216 1.6712 -0.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1622 1.6129 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1862 4.0729 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 6.1031 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 6.1274 0.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2526 6.3229 -3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 5.7886 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9211 7.3981 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6515 9.7131 0.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5704 10.9931 -3.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8313 8.6798 -3.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7162 12.5607 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 11.7302 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5010 12.3400 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 14.4671 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6800 14.1515 1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9056 14.8975 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9711 13.2237 1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7044 14.0542 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1862 13.4444 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0072 11.6328 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0304 11.3172 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 7.1343 -3.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 7.5893 -4.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4380 6.3614 -1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3255 5.9176 -0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8811 7.8805 -5.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 8.7504 -5.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5702 7.0757 -6.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 7.7428 -7.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1019 9.4175 -7.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1712 -0.4623 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9621 9.2268 -9.4087 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 16 21 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 64 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 34 2 0 0 0 0 33 73 1 0 0 0 0 35 39 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 M CHG 1 73 -1 M END > ZINC03961366 $$$$ ZINC03961827 -OEChem-08230709463D 61 65 0 1 0 0 0 0 0999 V2000 -9.5412 4.4507 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3152 3.7167 0.0617 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4079 2.3599 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6493 1.7518 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7409 0.3588 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5785 -0.4142 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3431 0.1983 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2517 1.5826 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0318 2.1817 0.0425 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8883 1.3249 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6151 2.1735 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3908 1.2561 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2017 2.0486 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3833 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2078 -0.6752 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4002 0.0302 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 1.4127 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1763 2.0887 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 1.9411 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6733 0.7511 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 -0.4643 -0.0378 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9406 -1.2804 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 -0.9210 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4559 -2.1398 1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6368 -2.5964 0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0657 -0.2962 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2594 0.2563 0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.3940 -0.4705 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.7307 -0.0051 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7726 -0.8785 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5726 -2.2521 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2824 -2.7487 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2227 -1.8750 0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4541 -2.0408 0.0439 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.3251 5.5190 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1211 4.2013 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1126 4.1916 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5464 2.3531 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6469 -1.4920 0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4446 -0.4009 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9098 0.7007 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9014 0.6910 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5936 2.7977 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6020 2.8074 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 0.6318 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 0.6222 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.5577 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2220 -1.7551 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 3.1686 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8928 2.7676 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0944 2.2623 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 0.7587 -1.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6376 0.7596 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3136 -1.1655 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0641 -0.1202 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9254 1.0572 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7817 -0.4938 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4164 -2.9261 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1093 -3.8147 0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6574 -2.7183 2.9457 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 27 35 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03961827 $$$$ ZINC03962325 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 3.7465 0.5129 -5.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8390 1.4108 -3.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2872 1.0122 -2.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3664 1.8381 -1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0077 3.0599 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 3.4607 -2.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 2.6361 -3.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 3.0280 -5.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6781 4.3018 -5.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 4.5641 -6.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 3.7443 -7.4078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6553 1.3300 -0.0167 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 2.0367 1.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -0.0891 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0918 1.8754 0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 1.8421 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6849 3.2452 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 3.2026 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4435 4.3924 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7923 5.5922 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 5.6451 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 4.4700 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 6.9576 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 7.0140 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3275 8.2375 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5879 9.4064 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 9.3564 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5568 8.1383 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2907 10.7394 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 11.5336 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8045 10.5177 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8787 11.5203 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 1.3628 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 0.1196 0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -0.1253 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1693 0.9044 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0520 2.3008 0.0383 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 -0.1494 -5.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8352 -0.0821 -5.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 1.1209 -5.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 0.0564 -2.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 3.7014 -0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 4.4150 -2.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 5.0790 -4.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4969 4.3065 -4.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 4.3660 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3620 6.5097 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 4.5066 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2675 6.1019 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4065 8.2824 0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 10.2721 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 8.1004 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1961 10.9773 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 12.4978 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 11.6916 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0811 9.9519 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3129 11.4819 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 9.9614 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8003 11.6783 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 12.4845 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 10.9545 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -1.1446 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2491 0.8856 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 5.7085 -6.7918 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 66 1 0 0 0 0 12 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 38 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03962325 $$$$ ZINC03962357 -OEChem-08230709463D 73 78 0 0 0 0 0 0 0999 V2000 1.8454 -3.1633 -5.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 -3.6595 -4.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -2.7544 -3.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 -3.1685 -2.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 -2.2492 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5734 -0.9115 -1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1763 -0.4985 -2.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0748 -1.4171 -3.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6794 -0.0066 -0.4746 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 1.2896 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4036 2.1645 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7759 1.8710 -1.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 2.8344 -1.8434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2021 4.1428 -2.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 4.4653 -1.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9939 3.4947 -1.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 3.4833 -1.0685 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 1.7691 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0461 1.0783 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 1.7650 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 3.2422 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6387 4.0113 0.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 5.3855 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2842 5.9764 -0.1431 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 5.2896 -1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 3.9114 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 1.0293 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 -0.1864 0.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0794 5.0885 -2.5093 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5611 6.4017 -2.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 7.3078 -3.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4198 8.0152 -2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4414 8.8423 -2.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7069 8.9704 -4.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9543 8.2674 -4.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9365 7.4359 -4.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9431 2.5187 -2.0443 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3317 1.1681 -1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8045 1.0076 -2.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2357 0.6404 -3.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5870 0.4982 -3.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5065 0.7126 -2.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0750 1.0742 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7240 1.2219 -1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8602 -2.7050 -5.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5630 -2.4197 -6.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 -3.9866 -6.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9700 -4.2097 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1621 -2.5715 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 0.5419 -2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7707 -1.0949 -4.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1418 0.8701 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5217 5.4714 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 0.0107 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1429 3.5347 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2045 5.9873 1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 5.8148 -1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 3.3560 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 6.3612 -3.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 6.7886 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2095 7.9185 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0296 9.3913 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5026 9.6195 -4.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 8.3675 -6.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3485 6.8867 -5.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1286 0.9252 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 0.4970 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5170 0.4686 -4.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9241 0.2161 -4.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5621 0.5979 -2.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7934 1.2417 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3869 1.5044 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6172 1.6986 0.5104 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 49 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 50 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 29 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 73 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 44 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 41 69 1 0 0 0 0 42 43 2 0 0 0 0 42 70 1 0 0 0 0 43 44 1 0 0 0 0 43 71 1 0 0 0 0 44 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03962357 $$$$ ZINC03962833 -OEChem-08230709463D 79 83 0 1 0 0 0 0 0999 V2000 -7.9161 2.8560 -6.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6073 3.2704 -4.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7928 4.0506 -4.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3581 4.1537 -4.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3657 2.0399 -3.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3389 1.1736 -4.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1171 0.0452 -3.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9224 -0.2171 -2.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9527 0.6462 -1.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1713 1.7773 -2.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6808 -1.4475 -1.4029 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8362 -2.0034 -1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3720 -1.0332 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 -0.2665 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0838 1.1089 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9000 1.8167 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6917 1.1422 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6895 -0.2459 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8808 -0.9412 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 1.8942 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4237 3.1025 0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 1.2400 0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 1.9844 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 1.0111 0.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 1.7769 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 2.9780 0.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9111 -2.3176 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4845 -2.5804 -0.3864 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3742 -2.8037 -2.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4481 -3.6988 -2.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6016 -4.6073 -1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6622 -5.4871 -1.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5770 -5.4729 -2.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4165 -4.5628 -3.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3567 -3.6822 -3.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7120 -6.4189 -2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9612 -7.3449 -1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1769 -8.0457 -2.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9378 -9.0837 -1.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0488 -9.5253 -2.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.4234 -8.9482 -3.4153 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6844 -7.9217 -3.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5519 -7.4570 -3.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6508 -6.4936 -3.5881 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8060 2.2268 -6.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0908 3.7460 -6.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0715 2.3002 -6.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5727 4.3458 -3.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9674 4.9406 -4.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6826 3.4214 -4.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5136 3.5978 -4.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5328 5.0436 -5.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1381 4.4488 -3.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7098 1.3786 -4.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3149 -0.6316 -3.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5846 0.4389 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9737 2.4540 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2849 -1.9230 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1771 -0.4026 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0194 1.6296 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9081 2.8903 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7576 -0.7742 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8808 -2.0149 0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 0.2757 0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 2.5119 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 2.7044 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0392 0.4837 1.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 0.2912 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9625 -2.5325 -3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8915 -4.6205 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7832 -6.1899 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1221 -4.5494 -4.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2320 -2.9781 -4.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3820 -7.5278 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6502 -9.5361 -0.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6383 -10.3287 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.3036 -9.3066 -3.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9856 -7.4797 -4.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 1.1247 0.7742 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 4 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 54 1 0 0 0 0 7 8 1 0 0 0 0 7 55 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 56 1 0 0 0 0 10 57 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 13 14 1 0 0 0 0 13 58 1 0 0 0 0 13 59 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 60 1 0 0 0 0 16 17 1 0 0 0 0 16 61 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 62 1 0 0 0 0 19 63 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 64 1 0 0 0 0 23 24 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 25 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 26 2 0 0 0 0 25 79 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 70 1 0 0 0 0 32 33 1 0 0 0 0 32 71 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 44 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 74 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 75 1 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 41 42 2 0 0 0 0 41 77 1 0 0 0 0 42 43 1 0 0 0 0 42 78 1 0 0 0 0 43 44 1 0 0 0 0 M CHG 1 79 -1 M END > ZINC03962833 $$$$ ZINC03962874 -OEChem-08230709463D 58 61 0 1 0 0 0 0 0999 V2000 -2.8055 7.2303 -4.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 6.3789 -3.6887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 6.7394 -2.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 7.9513 -1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1818 8.8049 -2.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 8.4422 -4.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 8.3444 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2717 7.8496 0.0516 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4407 8.2270 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1410 8.3474 1.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 7.5594 2.3785 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2519 6.3848 0.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 5.7269 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 6.3490 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2503 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1636 3.5676 0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 2.1914 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4778 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 2.1586 0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 3.5347 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -0.7191 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1743 -2.0978 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 -2.7755 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 -2.0666 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 -0.6862 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 -2.7291 -0.0368 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 -4.1342 -0.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2112 -4.7988 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9952 -6.2902 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 -6.9687 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7103 -8.3359 -1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 -9.0264 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6866 -8.3487 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8843 -6.9806 1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8599 6.9488 -5.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 5.4322 -3.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6090 6.0744 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7490 9.7537 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 9.1075 -5.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4248 7.8960 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 9.4298 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 5.8884 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 4.1198 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1233 1.6637 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1637 1.6054 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 4.0613 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1385 -0.1932 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -2.6513 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1472 -0.1353 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 -4.5176 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7806 -4.5081 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0048 -6.4299 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -8.8653 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 -10.0951 -0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -8.8881 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 -6.4512 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 9.6662 1.7181 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 10 58 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 50 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03962874 $$$$ ZINC03962876 -OEChem-08230709463D 61 64 0 1 0 0 0 0 0999 V2000 -2.5139 0.9796 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2192 1.7508 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 1.7831 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1561 3.1655 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 3.1327 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 5.3471 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 5.8297 -1.3152 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 7.1771 -1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1166 8.0163 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 9.3842 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 9.9249 -1.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 9.0793 -2.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 7.7123 -2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1743 11.3950 -2.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1885 11.9339 -3.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2155 13.2989 -3.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2164 14.1452 -2.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1964 13.6045 -1.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1757 12.2392 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2391 15.6100 -2.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 16.3459 -1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 16.1310 -3.8023 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 17.5841 -3.9871 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3093 18.0592 -3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 17.9335 -5.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 17.5504 -5.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7307 18.4640 -4.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 18.1109 -5.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4412 16.8478 -5.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4788 15.9360 -5.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1421 16.2873 -5.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7029 18.0778 -3.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 17.2960 -3.7269 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 0.7881 1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2839 1.5611 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3731 0.0319 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 1.2559 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 3.7182 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 3.6599 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 5.6958 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 5.7200 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 7.5969 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1330 10.0364 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1648 9.4950 -3.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 7.0570 -3.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1826 11.2797 -4.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 13.7158 -4.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 14.2578 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 11.8212 0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2575 15.5438 -4.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2242 17.3881 -6.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 19.0049 -5.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4386 19.4523 -4.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8190 18.8235 -4.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4856 16.5735 -5.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7712 14.9493 -6.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3902 15.5750 -6.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 19.3860 -4.0571 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 34 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03962876 $$$$ ZINC03963271 -OEChem-08230709463D 63 66 0 1 0 0 0 0 0999 V2000 -3.7721 1.4626 3.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3992 1.8956 2.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7737 1.8624 2.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3523 2.2593 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5585 2.6954 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1790 2.7247 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6008 2.3257 1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3957 3.1486 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0584 3.2510 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 4.4976 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 4.6082 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6728 3.4798 -0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 2.2223 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 2.1119 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9502 1.0112 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1569 1.1156 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3853 -0.2086 -0.5551 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -1.4086 -0.5369 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0343 -1.2750 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 -1.6401 -1.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3920 -2.5995 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 -2.6107 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7333 -3.7030 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1861 -4.7906 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1923 -4.8154 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 -3.7065 0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3734 -3.7338 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9213 -4.8234 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1343 -5.9158 1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 -5.9206 1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 3.6054 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 3.2406 1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 3.3681 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 3.0087 3.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3986 2.6839 3.8365 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 2.3222 4.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3976 0.7038 4.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 1.0487 3.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3963 1.5254 2.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4259 2.2324 0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0112 3.0093 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 2.3517 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 5.3841 -0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3212 5.5807 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7184 1.1416 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5776 -0.2920 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -2.5329 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -1.7737 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -0.7787 -2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4057 -1.7604 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7931 -3.6864 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8082 -5.6299 0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9956 -2.8946 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9819 -4.8418 1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 -6.7680 2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 -6.7741 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6893 2.9303 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4689 4.6313 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9383 3.9157 2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 2.2146 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5112 2.6930 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2908 4.3940 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5561 3.0494 3.5287 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC03963271 $$$$ ZINC03964162 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 10.4718 -1.5754 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2934 -0.6361 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9690 0.0909 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8882 0.9524 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1312 1.0863 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4585 0.3629 1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5368 -0.5019 1.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 2.0255 0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7767 1.3232 0.1685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 2.0301 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 3.3768 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 4.1015 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 3.4825 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2573 2.1219 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4395 1.4049 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 1.5128 -0.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 0.1286 -1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -0.3724 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 -0.9042 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2779 -1.3596 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6891 -1.2917 -2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8463 -0.7646 -3.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5925 -0.3052 -2.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0563 -1.7916 -2.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 4.2500 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0009 5.5172 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0749 6.2656 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 5.7711 -1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7908 7.5007 -1.5234 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4222 8.0449 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9778 9.6121 -1.7045 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3104 6.7321 -0.4746 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 8.2958 -2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7158 8.0807 -3.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 7.3393 -4.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3691 -1.0395 0.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2887 -2.4032 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6098 -1.9628 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5602 -0.0140 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6349 1.5207 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8698 0.4708 2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7900 -1.0701 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1363 2.8538 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8144 2.4124 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 3.8548 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 5.1463 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4459 0.3584 -0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 0.0025 -1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -0.4389 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6997 -0.9607 0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9365 -1.7711 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1676 -0.7115 -4.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9341 0.1065 -3.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9955 -2.8473 -2.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7416 -1.6659 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4209 -1.2232 -3.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9116 3.8084 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 9.3516 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 7.9872 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5619 8.7128 -4.5192 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 45 1 0 0 0 0 12 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03964162 $$$$ ZINC03964167 -OEChem-08230709463D 70 74 0 1 0 0 0 0 0999 V2000 5.1342 -10.0515 6.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0233 -8.6390 5.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1431 -7.7545 6.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0414 -6.4588 5.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8206 -6.0473 4.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6974 -6.9331 4.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 -8.2276 4.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 -4.6347 4.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6405 -3.8014 4.8967 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6690 -2.4888 4.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8140 -2.0147 3.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8354 -0.6864 3.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7208 0.1939 3.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5870 -0.2891 4.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5502 -1.6264 5.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4526 0.5543 5.4536 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3021 -0.0076 6.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1874 1.0705 7.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4219 1.3235 6.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2321 2.3154 6.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8117 3.0481 8.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5794 2.7915 8.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7674 1.8026 8.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6965 4.1268 8.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7480 1.6106 3.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5903 2.2568 3.1651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1959 1.7954 3.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 0.6874 3.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 2.6435 2.9222 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 3.8722 2.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4866 5.1041 1.9334 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3391 3.9025 2.5138 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8473 2.2418 3.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7840 1.2532 3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 3.2356 3.8762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5219 3.4918 5.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 4.3996 5.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2684 5.0583 5.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 4.8027 4.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 3.8914 3.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 2.2014 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 2.4796 0.6804 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4237 -10.6870 5.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1461 -10.4205 6.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9129 -10.0687 7.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5345 -8.0759 7.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -5.7679 6.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3029 -6.6129 3.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 -8.9185 4.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 -4.2660 4.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9317 -4.6174 3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1311 -2.6925 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -0.3226 2.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2114 -2.0007 5.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6918 -0.4351 7.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9200 -0.7884 6.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7519 0.7485 5.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1946 2.5160 6.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2510 3.3640 9.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8047 1.6022 8.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3443 3.6991 9.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3070 4.5537 7.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0783 4.9079 9.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6881 2.1407 3.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3851 2.9795 5.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 4.5965 6.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 5.7700 6.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5520 5.3148 3.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 3.6915 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 1.8563 1.4952 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 2 0 0 0 0 25 64 1 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 33 41 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 41 42 2 0 0 0 0 41 70 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03964167 $$$$ ZINC03968446 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -1.6235 -6.6163 -2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5521 -6.1748 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6899 -4.6976 -0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5033 -4.2550 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 -2.9044 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -1.9827 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1286 -2.4365 -1.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 -3.7902 -1.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0696 -0.6415 -0.0291 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 0.1263 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0720 1.4863 0.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 2.1077 0.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3247 3.3066 0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 1.2829 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 1.6540 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7844 0.6324 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 -0.6618 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5452 -1.6169 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7645 -1.2957 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9946 -0.0113 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0147 0.9503 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7343 -2.2404 -0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4321 -3.5397 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6179 -4.4476 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6190 -4.0252 -0.8083 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7013 -0.3362 -0.2763 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0989 2.2161 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3293 2.7644 1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 3.4870 1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 3.6567 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1877 3.1075 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 2.3878 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6716 4.4413 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7662 3.4967 1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 -7.6847 -2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 -6.4116 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 -6.0670 -2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -6.3795 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -6.7241 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0369 -4.9687 0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2699 -2.5603 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 -1.7293 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 -4.1427 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 2.7006 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 -0.9113 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3719 -2.6164 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9436 0.2327 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 1.9481 -1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2071 -3.4675 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5691 -3.9464 -0.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 2.6287 2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 3.9172 2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 3.2417 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 1.9594 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 5.2026 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9993 4.9204 0.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9623 2.7354 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4385 3.0175 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6774 4.0642 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5619 -5.7254 0.1273 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03968446 $$$$ ZINC03968448 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -1.8178 8.1204 1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5627 7.7407 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 6.3128 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 6.0344 -0.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3593 4.7299 -1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8861 3.6886 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 3.9767 0.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2054 5.2863 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 2.3921 -0.8857 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 1.5760 -0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1195 0.2482 -1.1271 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -0.4308 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 -1.6024 -1.2489 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 0.2955 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6089 -0.1487 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 -1.5778 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9986 -2.5399 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3008 -3.8783 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -4.2752 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4576 -3.3244 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1639 -1.9833 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 -5.5965 -0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 -6.5204 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 -7.9289 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 -8.1217 -0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6496 1.9172 -0.0869 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -0.3861 -1.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9243 -0.8246 -3.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 -1.4544 -3.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1702 -1.6381 -2.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2366 -1.1977 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 -0.5724 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 -2.3200 -3.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2555 -1.2736 -4.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7356 9.1532 1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6940 8.0166 1.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 7.4619 2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 7.8445 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 8.3992 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 6.8405 -1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 4.5140 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 3.1762 1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 5.5109 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3651 0.5489 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 -2.2326 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5837 -4.6213 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 -3.6383 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8855 -1.2454 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6118 -6.3506 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 -6.3762 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 -0.6775 -3.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -1.8000 -4.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1407 -1.3426 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2004 -0.2291 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0171 -3.0344 -4.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 -2.8441 -2.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1159 -1.7669 -4.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 -0.5592 -3.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 -0.7495 -4.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5521 -8.9692 0.1544 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03968448 $$$$ ZINC03968469 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 -8.0466 6.8355 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8710 7.7945 0.7533 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2113 8.6118 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2135 8.3506 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8040 7.8851 2.1047 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7581 9.3651 0.4522 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0062 9.8821 0.8235 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5850 10.7760 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2119 10.9094 -1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4547 9.9133 -1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1116 10.0403 -3.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5094 11.1608 -4.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2581 12.1557 -3.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6095 12.0351 -2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1649 11.2841 -5.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3944 10.2245 -5.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1464 6.9039 2.1526 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5686 6.5049 1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1318 6.8129 0.2781 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9379 6.3649 0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 5.7487 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 5.8097 2.1007 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5899 5.2739 3.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5350 3.8992 3.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 3.3747 4.8595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6312 4.2169 5.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 5.5863 5.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6712 6.1169 4.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2048 5.0862 1.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2611 6.0573 1.9655 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0483 5.6737 2.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 4.3834 1.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7686 3.9889 2.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 4.8657 2.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2893 6.1916 3.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9628 6.6041 2.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 7.9292 3.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 8.7998 3.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 8.3951 3.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 7.1184 3.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7063 6.0182 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4830 7.3718 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0756 6.4333 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2859 9.7373 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3400 11.4221 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1418 9.0435 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5296 9.2692 -3.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5649 13.0254 -3.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1910 12.8095 -1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4541 10.1261 -5.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9531 9.2911 -5.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1883 10.4481 -6.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4766 3.2407 2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 2.3055 5.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6473 3.8042 6.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7553 6.2417 6.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7182 7.1866 4.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 4.7203 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3179 4.2504 2.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 6.9674 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 3.6696 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0711 2.9718 2.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6803 4.5421 3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4249 8.2566 2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1968 9.8188 3.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 9.1052 4.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 6.8190 3.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC03968469 $$$$ ZINC03968488 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -12.8839 12.7027 1.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7183 11.8893 2.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2544 12.0659 3.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1845 11.3201 4.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5721 10.3925 3.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0281 10.2022 2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1049 10.9552 1.6311 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5955 10.7604 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4172 9.6224 -0.3433 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9811 8.5089 0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6893 7.3577 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8041 7.2857 -1.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2202 6.1600 0.5345 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.6077 6.4921 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4321 5.3895 1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2400 5.0812 -0.5387 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7092 3.8807 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9985 3.8603 1.9172 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4498 2.8402 2.4739 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7748 2.1572 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9178 2.7930 0.3882 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3673 2.4090 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9909 2.4200 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4513 2.0354 -2.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2813 1.6516 -3.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6530 1.6452 -3.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1980 2.0228 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9883 0.8978 1.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6089 1.2464 2.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6868 0.2413 2.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0640 -1.0839 2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1520 -2.0950 2.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8624 -1.8065 3.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4358 -0.4689 3.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 0.5699 2.8206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 1.9053 2.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 2.1855 3.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7309 1.1646 3.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -0.1415 3.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8045 12.1322 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9519 13.6294 2.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7382 12.9347 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7278 12.7879 4.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8257 11.4623 5.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7376 9.8135 3.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5519 9.4750 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1032 11.5649 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8893 8.5665 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0224 6.0392 1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0446 5.0573 0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0928 4.5232 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3424 2.7246 -0.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3803 2.0392 -2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8574 1.3559 -4.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2988 1.3449 -3.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2694 2.0172 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9905 0.2782 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4435 0.3472 2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3377 2.1771 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0800 -1.3398 2.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4710 -3.1259 2.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1678 -2.6051 3.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 2.7066 2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3105 3.2140 3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2878 1.4135 3.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -0.9224 3.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03968488 $$$$ ZINC03968489 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -2.3963 -0.5187 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 0.9096 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 1.4934 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 2.8044 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 3.5394 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 2.9702 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 1.6452 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 1.0280 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 1.7708 0.7168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 3.1204 1.0509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 3.9219 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 3.4560 1.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 5.3969 1.4389 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8336 5.5537 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 6.1200 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 6.0527 2.3088 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 7.7063 2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 8.2254 2.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 9.4555 2.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 9.7950 3.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 8.6910 3.2345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 8.5917 3.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 8.7277 5.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 8.6233 5.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 8.3958 4.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9752 8.2655 3.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 8.3629 2.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 11.1491 3.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 11.2011 5.1856 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 12.3606 5.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 13.4608 5.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 14.6248 6.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 14.7076 7.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 13.6071 8.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 12.4177 7.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 11.3190 7.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 11.4094 9.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 12.5789 9.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 13.6637 9.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -0.5450 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 -1.0911 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -0.9529 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6391 0.9259 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8214 3.2564 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 4.5624 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 3.5461 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 -0.0417 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 3.4779 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 5.7875 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 7.1954 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 5.8924 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 8.9105 5.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1820 8.7246 6.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1293 8.3193 5.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 8.0879 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 8.2607 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 11.3187 3.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 11.9203 3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 10.4283 5.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 13.4197 4.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 15.4756 5.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 15.6186 7.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 10.4062 7.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 10.5624 9.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 12.6251 10.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 14.5637 9.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03968489 $$$$ ZINC03968491 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -4.0886 10.9920 2.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4710 9.6781 3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1057 9.5088 2.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 10.0053 3.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2621 9.8540 2.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4032 9.1982 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7277 8.7047 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9735 8.8582 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 9.0449 0.8115 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9954 7.8857 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1886 7.5393 -0.2972 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3788 6.3150 -0.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4247 5.9914 -1.2912 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 5.3591 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 4.0571 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0392 3.2419 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 3.6457 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 2.8754 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 1.7052 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3499 1.2913 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7395 2.0519 -1.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 1.6487 -2.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 0.4278 -2.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 0.1435 -4.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0232 0.9080 -4.2836 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 6.3769 0.2143 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2073 8.4933 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2329 8.5387 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2386 9.4771 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2187 10.3780 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 10.3386 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1903 9.3990 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3143 11.4045 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9186 12.6720 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0761 11.1144 3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4505 11.8242 2.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1793 10.9734 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1091 8.8459 2.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3803 9.6967 4.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 10.5121 4.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 10.2419 3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 8.2006 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 8.4735 0.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 3.6212 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4558 4.5591 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4684 3.1874 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 1.1103 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5841 0.3755 -1.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1783 -0.3885 -2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 0.5185 -3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2467 7.8382 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0392 9.5098 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1834 11.0431 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 9.3685 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2385 11.0044 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4643 11.6441 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7111 13.4145 -0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 13.0721 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7686 12.4325 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9656 -0.9590 -4.8121 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03968491 $$$$ ZINC03968492 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 9.1971 -4.4966 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1719 -5.4102 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 -4.6125 -0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8554 -3.9890 -1.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 -3.2573 -1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6836 -3.1462 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 -3.7735 0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9066 -4.5067 0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5677 -2.4215 -1.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3737 -2.9073 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 -2.3330 -1.2085 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -2.9643 -0.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0653 -2.4714 -1.0849 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 -4.2946 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7912 -5.1530 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1958 -4.7271 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5348 -3.4448 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8552 -3.0523 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 -3.9208 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5301 -5.1895 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -5.6013 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8922 -6.8454 -0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9744 -7.6785 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 -9.0108 -1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 -9.2249 -1.5188 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9481 -4.4711 -0.2141 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0742 -1.0674 -1.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5466 -0.9281 -3.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 0.3210 -3.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 1.4322 -2.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4632 1.2968 -1.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5330 0.0503 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8631 2.7936 -3.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 3.4485 -3.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0862 -5.0735 1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4695 -3.6906 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7658 -4.0747 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8995 -6.2162 0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6032 -5.8321 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6677 -4.0758 -2.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6665 -2.7712 -2.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9751 -3.6880 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9812 -4.9963 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 -6.1492 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7627 -2.7644 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 -2.0628 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8822 -3.6039 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 -5.8598 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6617 -7.8289 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5022 -7.2000 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 -1.7956 -3.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 0.4293 -4.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8202 2.1665 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9436 -0.0548 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6783 3.4150 -3.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9480 2.6903 -4.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2908 2.8271 -3.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5605 3.5518 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5292 4.4332 -3.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2766 -9.9597 -1.9928 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03968492 $$$$ ZINC03968494 -OEChem-08230709463D 63 67 0 1 0 0 0 0 0999 V2000 -8.0487 6.8337 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8726 7.7924 0.7529 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2125 8.6094 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2148 8.3491 1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8056 7.8838 2.1042 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7589 9.3640 0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0067 9.8816 0.8233 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5849 10.7758 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2117 10.9092 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4549 9.9142 -1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1143 10.0429 -3.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5108 11.1597 -4.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2558 12.1521 -3.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6085 12.0340 -2.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1485 6.9012 2.1520 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5709 6.5016 1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1339 6.8095 0.2775 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9403 6.3609 0.1179 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5446 5.7443 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5715 5.8058 2.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5928 5.2697 3.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5387 3.8950 3.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 3.3703 4.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6347 4.2123 5.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6945 5.5819 5.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6737 6.1126 4.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 5.0811 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 6.0517 1.9648 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 5.6674 2.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4611 4.3768 1.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7650 3.9817 2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6681 4.8579 2.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2868 6.1840 3.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 6.5972 2.7851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 7.9225 3.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4905 8.7925 3.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7952 8.3871 3.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1980 7.1103 3.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7088 6.0167 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4848 7.3704 -1.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0779 6.4310 -0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2865 9.7361 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3395 11.4223 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1406 9.0442 -1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5330 9.2722 -3.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2379 11.2573 -5.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5622 13.0210 -3.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1902 12.8091 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 3.2366 2.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 2.3010 5.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 3.7996 6.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7578 6.2371 6.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7201 7.1824 4.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8299 4.7151 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3213 4.2453 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 6.9619 2.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2346 3.6635 1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0670 2.9644 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 4.5338 3.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 8.2504 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 9.8116 3.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4972 9.0968 4.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2126 6.8103 3.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC03968494 $$$$ ZINC03968572 -OEChem-08230709463D 64 67 0 0 0 0 0 0 0999 V2000 -0.2460 -0.7742 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3435 -0.9988 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -1.6319 1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 -1.7113 2.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -0.6924 2.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0083 -0.7787 3.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 -1.8612 4.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -2.8693 4.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -2.8041 3.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6421 -0.5664 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 0.7821 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2649 1.2483 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1886 0.4556 -0.4455 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5061 2.5545 -0.7092 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 2.9650 -0.8906 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9537 4.2548 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 4.6970 -1.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4282 3.8952 -1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4868 4.7296 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9964 6.0211 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6544 6.0023 -1.5552 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8066 7.1132 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8666 7.3554 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0284 8.4488 -0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1316 9.3079 -1.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0704 9.0726 -2.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9080 7.9780 -2.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 10.4819 -1.9268 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.3329 11.3012 -2.9533 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3409 10.7073 -0.9869 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8427 1.6818 -0.3146 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6013 2.3858 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2476 2.1659 -2.4439 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5549 3.4294 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 3.6886 -0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1639 4.6608 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4052 5.3856 -1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 5.1374 -2.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 4.1644 -2.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 0.1449 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4479 -1.6144 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -0.6906 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -2.0689 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 0.1541 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 0.0019 3.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7829 -1.9198 5.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 -3.7091 5.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 -3.5908 3.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4535 -1.2785 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 3.1859 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 4.9578 -1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4746 2.8277 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5246 4.4356 -1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5943 6.8989 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7885 6.6873 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2941 8.6352 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1490 9.7458 -3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6412 7.7950 -3.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2806 1.8066 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0051 3.1266 0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7401 4.8595 0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 6.1487 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8653 5.7065 -3.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8783 3.9720 -3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC03968572 $$$$ ZINC03970820 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 12.1807 3.6882 -1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2803 4.3710 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1121 5.8171 -0.4725 N 0 0 0 0 0 0 0 0 0 0 0 0 13.2806 6.6682 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8455 7.1440 0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8413 6.3827 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6839 7.7569 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4301 8.3202 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3118 7.5087 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4755 6.1274 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7325 5.5721 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9716 8.1054 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8818 7.3655 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5455 7.9694 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5610 7.2872 -0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4078 9.2792 -0.1718 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1431 9.8793 -0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0257 11.1626 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1537 12.0522 -0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2241 11.5661 -1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2732 12.3663 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3016 13.7004 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3777 14.5469 -1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3780 15.8330 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3272 16.3252 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 15.5370 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2296 14.2026 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1527 13.3618 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 6.0258 -0.8812 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3762 5.0602 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 5.3583 0.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6075 3.6388 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5751 3.2884 -1.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7896 1.9596 -1.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0405 0.9759 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0759 1.3168 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 2.6414 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2040 3.8930 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9614 4.0727 -2.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3058 2.6122 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2570 4.1662 0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4996 3.9865 0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0420 6.0995 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9863 7.5313 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0842 7.7127 1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1399 6.2810 1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7150 7.7773 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5470 8.3821 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3089 9.3866 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6162 5.4983 0.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8592 4.5064 -0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8547 9.1337 0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 9.8065 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 11.5780 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2102 10.5432 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0871 11.9790 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2015 14.1788 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2073 16.4804 -1.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3541 17.3483 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 15.9328 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3298 13.7315 0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 5.7919 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1577 4.0555 -1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5407 1.6869 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 -0.0626 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4946 0.5441 0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 2.9061 0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 3 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC03970820 $$$$ ZINC03970823 -OEChem-08230709463D 68 71 0 0 0 0 0 0 0999 V2000 11.8167 -3.5658 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6160 -2.7277 0.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7030 -1.3044 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3917 -3.2840 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2886 -4.6557 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0811 -5.2096 -0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9552 -4.3911 -0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0648 -3.0110 -0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2751 -2.4665 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6641 -4.9777 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 -4.1731 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 -4.7262 -1.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -4.0287 -1.7648 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -6.0064 -1.0048 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 -6.5662 -1.2163 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -7.7706 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 -8.3742 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -9.7610 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1268 -10.3208 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -9.5090 2.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8702 -8.1297 2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -7.5613 1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 -10.0653 3.2414 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2497 -11.2628 3.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 -11.7406 3.3532 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1000 -11.9943 4.6754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 -11.5048 5.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1528 -12.1904 5.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 -13.3669 6.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 -13.8613 6.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6449 -13.1828 5.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0769 -13.8050 4.8432 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 -2.8148 -1.4842 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2080 -1.8804 -0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5004 -2.2148 0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3569 -0.4493 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0817 -0.0678 -2.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 1.2695 -2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 2.2321 -1.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9215 1.8610 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7783 0.5270 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3059 -3.5526 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5009 -3.1797 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5366 -4.5885 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7378 -0.8297 0.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9748 -1.1951 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4610 -0.8296 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1576 -5.2863 0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0022 -6.2739 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2000 -2.3753 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3595 -1.4027 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5379 -6.0503 -0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7462 -6.5402 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 -8.3303 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7662 -10.3930 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 -11.3924 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4595 -7.5021 2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0979 -6.4892 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7256 -10.5893 4.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1301 -11.8108 6.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 -13.9015 7.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0970 -14.7800 6.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4795 -2.5456 -2.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5356 -0.8180 -2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 1.5658 -3.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7458 3.2778 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4740 2.6174 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2200 0.2387 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 2 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > ZINC03970823 $$$$ ZINC03970830 -OEChem-08230709463D 64 67 0 0 0 0 0 0 0999 V2000 9.5900 10.9593 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4919 10.7605 0.8665 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0477 11.8688 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8716 9.5209 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2961 8.4679 1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 7.2481 1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6379 7.0551 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2182 8.1167 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 9.3342 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 5.7483 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 5.6725 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8523 6.8963 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 7.2553 -0.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 7.6251 1.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 8.6669 1.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 9.3926 2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 9.0142 3.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 9.7130 4.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 8.9962 5.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 7.8956 4.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 7.9374 3.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 6.8728 5.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 6.8835 7.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 5.9133 7.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 4.9336 6.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4866 4.9135 5.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 5.8712 4.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1189 3.8584 4.6001 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9491 2.9995 5.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8514 3.7784 3.3130 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0459 4.4288 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 4.3498 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 5.3652 -0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 3.0293 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 1.8627 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 0.6335 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 0.5529 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 1.7029 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 2.9415 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 4.3846 -0.9071 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.5372 10.7262 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5985 11.9969 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4513 10.3026 2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2627 12.4260 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8896 12.5307 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6605 11.4743 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1061 8.6174 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0198 6.4328 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 7.9719 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 10.1530 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 4.8447 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 7.3662 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 10.2770 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 10.6161 4.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 9.2257 6.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 7.6480 7.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2578 5.9170 8.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3075 4.1784 7.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 5.8538 3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 3.6211 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 1.9232 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -0.2690 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -0.4129 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 1.6328 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC03970830 $$$$ ZINC03970840 -OEChem-08230709463D 73 77 0 0 0 0 0 0 0999 V2000 2.3186 12.0267 -2.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2089 11.5705 -3.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3080 10.6523 -3.9486 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 11.1744 -4.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 11.2196 -5.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 9.2829 -3.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 8.4123 -4.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0388 7.0584 -3.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8275 6.5571 -3.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 7.4362 -3.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 8.7890 -3.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6577 5.1127 -3.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7657 4.6592 -2.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6426 3.2193 -1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2511 2.4251 -2.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8559 2.7757 -0.9862 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2386 3.6900 -0.1226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 3.2606 0.8939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4636 1.8326 1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6787 1.1742 1.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9018 1.8664 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0560 1.2022 1.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0613 -0.1564 2.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9153 -0.8853 2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6819 -0.2545 1.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4845 -0.9700 1.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7229 -0.3251 1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 1.1017 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 1.7204 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1197 0.9874 1.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1047 -0.3708 1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 -1.0278 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9622 5.5641 -1.5374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3790 5.5078 -1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 4.6090 -2.2922 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2220 6.5389 -1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6305 7.6263 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4232 8.5880 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8014 8.4708 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 7.3923 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6131 6.4265 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 11.1593 -1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2705 12.5359 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5008 12.7099 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 12.4379 -4.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2570 11.0613 -3.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7395 12.1798 -4.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3921 10.5253 -4.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3616 10.2142 -6.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 11.8687 -6.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4685 11.6081 -6.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1271 8.7999 -4.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8504 6.3836 -4.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 7.0534 -2.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1330 9.4681 -3.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 4.4122 -3.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7170 1.8235 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0150 3.9577 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9249 2.9194 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9918 1.7407 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0012 -0.6441 2.2763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 -1.9369 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4924 -2.0226 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0141 2.7717 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0636 1.4698 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -0.9143 1.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -2.0808 1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3705 6.2319 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4452 7.7167 -0.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 9.4321 0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4174 9.2243 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4703 7.3066 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0768 5.5851 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 5 51 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 53 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 54 1 0 0 0 0 11 55 1 0 0 0 0 12 13 2 0 0 0 0 12 56 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 57 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 19 28 2 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 27 32 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 31 32 2 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 39 40 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 M END > ZINC03970840 $$$$ ZINC03970881 -OEChem-08230709463D 70 74 0 0 0 0 0 0 0999 V2000 6.9275 -10.6681 -1.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1669 -9.4114 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2496 -8.4054 -2.2385 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4068 -7.5100 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1800 -6.3083 -1.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 -8.2803 -3.3572 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 -9.5452 -3.3981 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -7.6788 -4.5111 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8576 -7.1337 -2.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8104 -7.5831 -1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8817 -6.6895 -1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 -5.3423 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0481 -4.8829 -2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9819 -5.7901 -3.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 -3.4418 -2.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 -3.0549 -3.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3371 -2.5564 -2.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 -1.1827 -2.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 -0.3249 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8338 -0.7880 -0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -1.5935 0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3317 -2.1357 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -2.8668 2.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1010 -3.0657 2.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 -2.5370 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -1.7947 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 -1.1577 0.3767 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -0.5524 -0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2945 0.2196 -1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -0.2732 -2.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2184 0.4570 -3.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 1.6693 -3.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5269 2.1606 -3.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 1.4444 -2.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4115 -1.1325 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0171 0.0681 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3531 0.0902 1.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 -1.0829 1.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4838 -2.2808 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1495 -2.3090 0.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8660 -11.4166 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4861 -11.0667 -2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9724 -10.4163 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 -9.0128 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 -9.6633 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3014 -8.0461 -1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 -7.1637 -3.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0410 -5.6421 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 -5.7721 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 -6.6545 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7180 -8.6361 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -7.0468 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2737 -4.6453 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7996 -5.4407 -3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -2.8702 -1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 0.7280 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -1.9824 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2130 -3.2874 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -3.6410 3.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 -2.6982 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8868 -1.2214 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1575 0.0795 -3.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 2.2348 -4.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 3.1074 -3.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1310 1.8293 -1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4449 0.9841 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 1.0241 1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1288 -1.0635 1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0581 -3.1954 1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6806 -3.2448 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 7 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 2 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 28 2 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > ZINC03970881 $$$$ ZINC03970942 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 -2.5267 10.6012 -3.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5721 9.0810 -3.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7678 8.6992 -2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8132 7.1790 -2.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0089 6.7972 -1.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0513 5.3773 -1.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0534 4.8728 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8689 5.6198 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1561 3.4724 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8976 2.5171 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6904 1.2080 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2421 0.1403 -1.4062 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9850 0.2586 -2.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5788 -0.8777 -3.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3313 -0.7481 -4.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5267 0.4986 -4.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9692 1.6196 -4.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1836 1.5259 -3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6299 2.6223 -2.5853 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8922 1.4127 0.2386 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5820 2.7323 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8067 3.2577 1.3791 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8612 2.4986 1.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 1.4116 1.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1776 2.9814 3.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1205 2.3039 3.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3579 1.3952 2.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 0.0108 2.9041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 -0.8338 2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0776 -0.3151 1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2472 1.0536 1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4635 1.9115 1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4650 0.4021 1.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5239 0.5969 2.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1066 -0.4029 3.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6206 -1.5933 2.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5606 -1.7903 1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9815 -0.7960 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0446 -3.0677 0.9223 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.6729 -3.9447 1.6815 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9915 -3.2419 -0.2820 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.4257 11.0710 -2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6749 10.8732 -4.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4472 10.9425 -4.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 8.7397 -3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 8.6112 -4.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 9.0405 -3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6667 9.1690 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8927 6.8377 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9143 6.7092 -3.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 7.1385 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9078 7.2670 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4368 -1.8505 -2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7838 -1.6238 -4.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1287 0.5752 -5.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1286 2.5788 -4.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9403 4.1747 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5195 3.8804 3.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8336 2.4282 4.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2049 -0.3955 3.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9327 -1.9029 2.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 -0.9819 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9382 1.4507 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 2.9792 1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8999 1.5277 2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1564 -0.2537 4.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2913 -2.3723 3.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9341 -0.9503 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 6 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 21 2 0 0 0 0 9 10 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 2 3 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 M CHG 2 39 1 41 -1 M END > ZINC03970942 $$$$ ZINC03970954 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 4.0666 4.4078 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 3.7159 -0.6568 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 4.3769 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7022 5.6600 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 6.3361 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5631 5.7120 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4062 4.4344 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7941 3.7609 -1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 2.4994 -1.9764 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6904 1.4837 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4352 1.7166 0.0412 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 0.1007 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 -1.0162 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 -2.1164 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 -1.6300 -2.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9759 -0.2937 -2.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 7.7042 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 8.1779 0.2364 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9600 7.3113 0.2962 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 7.8116 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3825 9.0151 0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3689 6.8975 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1740 5.5153 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2604 4.6676 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5417 5.1846 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7422 6.5535 0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6643 7.4124 0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7240 4.2524 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1752 3.9625 -0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2420 3.1301 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8395 2.5982 0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9280 1.7558 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4210 1.4301 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8320 1.9481 -2.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7375 2.8025 -2.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1011 3.3624 -3.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8658 4.7325 -3.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2676 5.2472 -4.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9131 4.4075 -5.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1495 3.0476 -5.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7414 2.5212 -4.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9478 3.7694 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3181 5.3211 -0.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7270 4.6605 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5200 6.1385 0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4998 6.2321 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2208 3.9549 -2.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -1.0464 0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4958 -3.1564 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0862 -2.2215 -3.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1972 8.3124 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 6.3513 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1747 5.1105 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1108 3.5981 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7449 6.9505 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8222 8.4807 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 3.3266 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5290 4.7252 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4567 2.8456 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3935 1.3465 1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2695 0.7677 -1.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2195 1.6917 -3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1469 5.3896 -2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0801 6.3081 -4.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4496 4.8152 -6.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8706 2.3967 -6.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9252 1.4592 -4.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 17 18 2 3 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > ZINC03970954 $$$$ ZINC03970972 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 -1.9735 -6.1874 -9.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2943 -5.6090 -7.7451 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 -4.7793 -7.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1821 -4.5292 -7.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7664 -3.6761 -7.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 -3.0842 -6.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6761 -3.3339 -5.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -4.1810 -5.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 -4.4275 -5.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -3.7815 -4.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3168 -4.1709 -3.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4361 -3.4132 -3.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6671 -3.7734 -3.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7768 -4.8850 -2.4423 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6565 -5.6393 -2.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4265 -5.2824 -2.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -3.4061 -7.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0175 -2.8399 -7.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0744 -2.8906 -5.9585 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0245 -2.2003 -5.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 -1.5336 -5.9149 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0845 -2.2537 -3.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0673 -1.5399 -3.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1174 -1.5938 -1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1963 -2.3531 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2231 -3.0675 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1582 -3.0179 -3.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 -2.4072 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4332 -1.3336 1.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0853 -1.4500 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1130 -2.4311 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -2.1531 1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -0.9374 2.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 0.0862 2.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6803 -0.2181 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7523 0.6869 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4885 1.9584 2.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2044 2.2789 2.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1644 1.3883 2.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8787 -0.0819 1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0122 0.3291 1.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -5.3950 -9.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0646 -6.7820 -8.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 -6.8262 -9.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0115 -4.9918 -8.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2457 -2.4279 -5.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 -2.8723 -4.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1878 -4.0879 -3.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9391 -2.7007 -4.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3496 -2.5422 -4.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5424 -3.1842 -3.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7378 -5.1642 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7422 -6.5078 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5513 -5.8718 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1448 -3.6794 -9.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 -3.4225 -5.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 -0.9466 -3.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -1.0418 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5099 -3.6617 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3952 -3.5721 -3.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 -2.2814 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 -3.3709 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3585 -3.4112 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9255 -2.9374 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5852 -0.7677 2.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2737 2.6991 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 3.2773 3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 1.6817 3.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 3 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 40 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 40 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 40 41 2 0 0 0 0 M END > ZINC03970972 $$$$ ZINC03971487 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 9.1241 1.9554 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9653 0.4396 -0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5887 0.0892 -0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 -1.2216 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1501 -2.0439 -0.8981 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9414 -1.6364 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5810 -2.9358 -0.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 -3.3188 -0.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 -2.5309 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 -1.1902 -0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3916 -0.4849 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 0.7042 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -1.1863 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1296 -0.7034 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3332 0.6881 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 1.3055 1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 2.6805 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 2.8552 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5913 1.6451 0.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 4.1501 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 5.3413 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 6.5407 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 6.5789 0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 5.3885 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0773 4.1885 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 7.8749 0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8855 7.9081 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 -2.8451 -0.0468 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -0.6590 -0.1424 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8474 0.1469 -0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 -0.0634 1.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8872 -0.6957 2.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -0.1548 3.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9688 1.0302 3.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3294 1.6656 2.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 1.1174 1.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3200 1.5677 4.8216 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 0.8591 5.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3897 1.5998 7.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5797 1.7763 8.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 -3.9416 -1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1741 2.2227 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5335 2.4523 -1.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7776 2.2711 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5558 -0.0573 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3118 0.1240 -1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 -1.3858 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4509 0.8176 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9820 3.4592 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 5.3121 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1505 7.4601 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 5.4182 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 3.2693 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3222 -1.6154 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9670 -0.6515 4.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8903 2.5879 2.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2514 1.6117 0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8277 0.7825 6.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3494 -0.1404 5.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3978 1.9851 7.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 1.3911 8.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 2.3071 9.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3797 -4.0204 -0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1570 -4.9134 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 -3.6186 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 9.0219 0.5446 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 29 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 9 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 66 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 40 2 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03971487 $$$$ ZINC03971489 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 5.5805 -7.8604 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1710 -8.4494 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 -7.3946 -0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9068 -7.7475 -0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5982 -8.9210 -0.6118 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -6.7616 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4154 -7.0966 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -6.1584 -0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1181 -4.8753 -0.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 -4.3256 -0.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2544 -2.9963 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3478 -2.4652 -0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 -2.1987 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1304 -0.8470 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -0.0254 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 1.3573 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3023 1.7550 0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0604 0.6081 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2549 -0.4529 0.4551 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 0.5521 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 1.7354 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5784 1.6830 1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2305 0.4472 1.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5067 -0.7355 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 -0.6840 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6818 0.3913 1.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2483 -0.6823 1.7003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 -3.4759 -0.2353 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2668 -5.2993 -0.3122 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8572 -5.1804 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -4.9283 -1.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 -4.5174 -2.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 -4.1714 -3.7404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 -4.2478 -3.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3251 -4.6658 -2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 -5.0049 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 -3.9141 -4.6785 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -3.4924 -5.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9163 -3.1663 -6.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7577 -3.5947 -8.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8145 -8.5436 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6932 -7.3238 0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3142 -8.6650 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7382 -7.1728 -1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0133 -9.1370 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0583 -8.9860 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1118 -0.4060 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 2.0045 0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 2.7693 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 2.6899 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 2.5961 1.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0105 -1.6896 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6041 -1.5974 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4964 -4.4630 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9254 -3.8466 -4.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3995 -4.7264 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9638 -5.3304 -0.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2402 -4.2926 -6.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2865 -2.6065 -5.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7851 -2.5793 -6.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 -4.1817 -8.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4957 -3.3610 -8.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -8.6192 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 -8.9536 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4375 -9.1048 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3793 1.5307 1.8225 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 29 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 8 9 2 0 0 0 0 9 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 66 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 36 57 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 39 40 2 0 0 0 0 39 60 1 0 0 0 0 40 61 1 0 0 0 0 40 62 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03971489 $$$$ ZINC03971497 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 5.1608 4.6778 -8.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0563 4.9382 -6.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9668 4.0844 -6.0378 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9994 4.1901 -4.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8601 3.3914 -3.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 3.5004 -2.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0648 4.4044 -1.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2020 5.1976 -2.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 5.0967 -4.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 4.5210 -0.4239 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4782 3.5785 -0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0902 5.6053 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6307 6.6821 0.6827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3509 6.7368 1.0624 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 5.8307 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6995 4.6895 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 3.8324 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 2.8073 -0.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 4.1714 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2014 3.4854 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1005 2.3036 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6743 2.3180 -1.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5761 1.2073 -2.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 0.0772 -2.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 0.0521 -0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 1.1600 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3112 -1.0615 -0.5082 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -2.1682 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 -3.3032 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5663 -3.1773 0.3483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7199 5.7264 1.1943 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5605 7.7710 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 7.5250 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4674 8.5426 2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2990 9.8078 1.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2658 10.0595 0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3963 9.0489 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4273 5.5271 -0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1791 6.4667 -0.2825 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8839 4.4097 -1.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2585 4.3991 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5891 3.0620 -2.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1780 4.8821 -8.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9127 3.6367 -8.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4663 5.3290 -8.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0391 4.7339 -6.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 5.9793 -6.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5057 2.6851 -4.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5609 2.8789 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 5.8995 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 5.7198 -4.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3459 3.8077 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1928 3.1985 -2.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0185 1.2194 -3.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 -0.7893 -2.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0194 1.1431 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8752 -1.8657 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6462 -2.4939 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7307 6.5390 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2763 8.3522 2.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9770 10.6021 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 11.0491 0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5904 9.2465 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4427 5.2110 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8873 4.5315 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4049 2.2501 -1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9603 2.9296 -3.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6376 3.0539 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2992 -4.4540 -1.4356 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 15 31 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 69 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03971497 $$$$ ZINC03971498 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 -1.4969 2.2153 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 0.7326 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3249 -0.0524 -0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 -1.4008 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 -1.9571 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -3.3276 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 -4.1454 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 -3.5938 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 -2.2235 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -5.6406 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6309 -6.0982 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -6.0012 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -6.6750 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -6.9850 0.6592 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 -6.6998 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -6.0374 -1.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 -5.8041 -2.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -5.2226 -3.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 -6.2729 -3.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 -6.1635 -4.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 -5.6654 -5.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 -6.0034 -5.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 -5.5332 -6.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -4.7283 -7.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 -4.3864 -7.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -4.8468 -6.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 -3.5952 -8.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -3.1521 -9.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -2.2925 -10.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -2.0811 -10.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -7.0243 -1.9757 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 -7.0505 2.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 -6.0645 3.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -6.4211 5.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -7.7526 5.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 -8.7346 4.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -8.3912 3.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -5.6665 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -6.0499 3.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 -4.9184 1.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5284 -4.6148 2.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6546 -3.7663 2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 2.8141 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 2.3926 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 2.4953 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.4526 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 0.5553 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 -1.3190 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -3.7609 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 -4.2347 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 -1.7931 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 -6.4424 -4.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -6.6321 -4.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 -5.7945 -6.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -4.3638 -7.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -4.5781 -6.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -4.0161 -9.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -2.5717 -8.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -5.0245 3.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -5.6591 6.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 -8.0264 6.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -9.7721 4.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -9.1587 2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 -5.5414 3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 -4.0612 3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3833 -3.5347 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 -2.8397 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -4.3199 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 -1.7618 -11.3661 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 15 31 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 69 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03971498 $$$$ ZINC03971502 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 10.5642 -5.4527 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6053 -5.0683 -0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3133 -5.6187 0.1731 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3678 -5.4480 -0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6515 -4.9005 -1.8269 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0577 -5.9019 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7429 -7.2268 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 -7.6470 -0.4559 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4982 -6.8744 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5974 -5.5126 0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4986 -4.8254 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -3.6195 0.5419 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 -5.5710 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 -5.1168 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2469 -3.6732 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3524 -2.8037 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 -1.4509 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -0.9473 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -1.8051 2.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0907 -3.1602 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9651 0.3877 1.1781 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.8384 2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9786 2.3366 2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9841 2.8956 1.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 4.2701 1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 5.0930 1.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 4.5358 2.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1099 3.1475 2.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 5.4107 3.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5734 4.9229 4.1809 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 -7.2375 0.2065 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9553 -4.9394 -0.1749 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8802 -4.1900 -0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 -4.2338 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9066 -4.6795 2.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -4.0327 3.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1298 -2.9387 3.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 -2.4897 2.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 -3.1399 1.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6810 -2.7030 -0.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5993 -1.6082 -0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8137 -8.2189 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1459 -5.1368 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7053 -6.5335 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5247 -4.9615 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9807 -5.4605 -1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5321 -3.9825 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7856 -5.8176 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0036 -3.1940 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 -0.7796 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 -1.4080 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5557 -3.8261 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 0.3739 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4199 0.5629 3.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 2.2560 0.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 4.6998 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 6.1658 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3282 2.7099 3.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2475 -5.5337 2.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9232 -4.3826 4.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4248 -2.4350 4.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2551 -1.6355 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5015 -1.8990 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8583 -1.3357 -1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1385 -0.7550 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2523 -8.6392 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3751 -9.0187 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5880 -7.7161 -1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4410 6.7494 3.4315 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 32 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 69 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03971502 $$$$ ZINC03971504 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 -2.7564 3.6806 -1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5193 3.5630 -2.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 3.1073 -1.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7890 3.0484 -2.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8740 3.2869 -3.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9391 2.7123 -1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1784 2.7634 -2.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 2.4429 -1.6728 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 2.0641 -0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 1.9473 0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2347 1.5510 1.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2561 1.4338 2.3325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 1.2625 2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9685 0.8515 3.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 0.8119 4.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 1.8456 4.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 1.8013 5.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1570 0.7380 6.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 -0.2882 6.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 -0.2566 5.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 0.7019 7.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 1.7881 7.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 1.5772 8.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 2.0783 10.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 1.8893 11.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 1.1999 11.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6095 0.6921 9.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 0.8903 8.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 -0.0476 9.5868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 -0.4883 8.4979 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 1.5995 0.6821 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 2.2850 -0.3515 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3600 3.0897 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9428 1.0777 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3808 1.2213 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 0.1141 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7083 -1.1403 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6127 -1.2884 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -0.1787 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -0.3225 -0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 -1.6260 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 3.1858 -3.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 3.9423 -2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 2.7276 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5919 4.4555 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2860 4.5380 -3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7163 2.8519 -3.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9918 0.5537 3.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0561 2.6740 3.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4260 2.5963 5.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 -1.1117 7.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7197 -1.0540 5.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 2.7220 7.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2594 1.8351 6.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6952 2.6190 10.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7861 2.2827 12.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 1.0536 11.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 0.5033 7.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7708 2.1993 0.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2405 0.2284 0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 -2.0043 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -2.2677 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2384 -1.6220 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9300 -2.3457 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -1.9045 -2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3701 3.1663 -4.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 2.5006 -4.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9275 4.1962 -3.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6909 -0.2334 10.6445 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 32 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 2 0 0 0 0 9 31 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 69 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 41 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03971504 $$$$ ZINC03971659 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 -0.8968 1.2700 -1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -0.2182 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8161 -0.9627 -1.7137 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7630 -2.3111 -1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 -2.9014 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5645 -4.2870 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 -5.0697 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -4.4740 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -3.0972 -1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9964 -2.5144 -2.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0534 -2.2976 -3.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1628 -2.7027 -4.4009 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 -1.5679 -4.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2258 -1.1059 -3.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2886 -0.4193 -3.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3448 -0.1979 -5.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3301 -0.6595 -6.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2593 -1.3416 -5.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3919 0.4705 -5.8804 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -4.9221 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 -6.1545 0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 -6.7395 0.4194 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6497 -8.0517 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -8.7263 0.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9614 -8.6809 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7613 -10.0697 1.3858 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8523 -10.7892 1.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0897 -10.1735 1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1987 -10.9064 2.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0816 -12.2571 2.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 -12.8830 2.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7319 -12.1546 2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 -12.8236 1.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6438 -12.6652 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 -13.2858 0.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0488 -14.0731 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2873 -14.2381 2.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -13.6177 2.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 1.8379 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1179 1.4257 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7412 1.6066 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 -0.5548 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 -0.3739 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -2.2929 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6374 -6.1410 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -5.0800 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1854 -1.2819 -2.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0815 -0.0572 -3.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -0.4840 -7.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4692 -1.7000 -6.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5786 -4.3617 -0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4010 -6.2000 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3474 -8.1887 2.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6767 -8.5689 0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1874 -9.1199 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1613 -10.4231 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9530 -12.8235 2.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7680 -13.9372 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0067 -12.0543 -0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1840 -13.1601 -0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 -14.5605 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -14.8540 3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5341 -13.7469 3.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 20 21 2 3 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC03971659 $$$$ ZINC03971936 -OEChem-08230709463D 64 67 0 0 0 0 0 0 0999 V2000 3.6187 -2.6209 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 -2.1187 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -0.6538 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8780 0.0896 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3312 0.3406 1.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 0.0331 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 -0.6756 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3935 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1910 2.1065 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 1.4222 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1803 3.4644 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 2.1150 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3158 3.4134 0.0268 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5371 4.0997 0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 5.4474 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5091 6.0661 0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8664 6.1857 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 7.9689 0.0622 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2135 8.5676 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2862 7.8148 0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3948 8.6004 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7650 8.3265 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6697 9.3644 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2314 10.6803 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8818 10.9674 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9565 9.9348 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 9.8859 0.0876 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6619 11.0339 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3541 11.4423 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 10.8902 -1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 11.2612 -3.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7890 12.1922 -3.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 12.7482 -3.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1511 12.3733 -1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7208 -2.2625 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5006 -2.2472 -2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6280 -3.7109 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5261 -2.4771 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -2.4924 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 -0.4902 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7346 1.0436 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 0.9204 1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4746 -0.6134 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2705 0.8937 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 -1.7555 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 -0.5570 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3249 1.9681 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 3.8532 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2297 1.5642 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 3.6050 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4391 5.9206 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4307 5.9109 0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1132 7.3042 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7287 9.1522 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9511 11.4855 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5469 11.9941 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 11.8661 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 10.7605 0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6462 10.1662 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 10.8271 -3.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5681 12.4853 -4.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 13.4757 -3.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 12.8079 -1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 5 45 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 28 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 M END > ZINC03971936 $$$$ ZINC03971994 -OEChem-08230709463D 58 61 0 0 0 0 0 0 0999 V2000 11.2443 -8.2673 -1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9235 -7.8399 -1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3312 -6.7666 -0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1555 -6.2725 -1.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6394 -6.7260 -2.4362 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4947 -5.1803 -0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2748 -4.6677 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6609 -3.6529 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -3.1307 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4779 -3.6404 1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0890 -4.6582 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 -2.0388 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0740 -1.4390 2.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1484 -0.4624 2.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1308 -0.5012 2.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -1.4652 1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 0.3180 1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 0.1739 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -0.8091 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3812 -1.5890 -0.8477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 1.0294 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6900 1.8649 1.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0680 0.8894 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 1.6188 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 1.0463 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6237 1.7645 -0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6230 3.0617 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 3.6362 0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 2.9172 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 3.7700 0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2562 4.3009 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4978 4.2279 -2.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 4.7630 -3.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2211 5.3814 -3.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9761 5.4609 -2.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4968 4.9221 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0579 -8.6153 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6889 -9.0730 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9271 -7.4180 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2407 -8.6891 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1099 -7.4919 -2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8161 -5.0710 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 -3.2565 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9389 -3.2346 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0315 -5.0541 0.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -1.6799 3.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 0.1974 3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8459 1.0594 2.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 0.2862 -0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4457 0.0381 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5451 1.3178 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 4.6458 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3411 3.3644 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 3.7489 -2.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3966 4.7025 -4.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5977 5.8033 -4.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9417 5.9445 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0869 4.9845 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 3 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > ZINC03971994 $$$$ ZINC03972002 -OEChem-08230709463D 58 61 0 0 0 0 0 0 0999 V2000 0.6073 -6.7480 -3.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6618 -6.1871 -2.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4983 -4.7631 -2.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 -4.1127 -2.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5449 -4.7188 -1.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4384 -2.6638 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -1.9891 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 -0.6433 -0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 0.0548 -1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1883 -0.6195 -1.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2745 -1.9664 -2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 1.5024 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0579 2.2912 -1.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 3.5888 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 3.5455 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1481 2.2750 -0.5336 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4484 4.6374 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6978 4.4307 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5334 5.5491 0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 6.4364 1.1976 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 3.0649 0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9889 2.5475 0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6793 2.3844 1.9542 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0340 1.0437 2.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4859 0.2843 1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 -1.0396 1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7348 -1.6080 2.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2891 -0.8482 3.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9393 0.4741 3.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -2.9102 2.7123 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2724 -3.1766 3.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1474 -2.1414 3.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3633 -2.4156 4.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7038 -3.7192 4.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8312 -4.7521 4.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6166 -4.4839 3.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 -6.5830 -2.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4846 -7.8170 -3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -6.2434 -4.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8403 -6.6917 -1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 -6.3521 -3.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4116 -2.5281 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2552 -0.1220 -0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 -0.0799 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5551 -2.4879 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8913 1.9657 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 4.4596 -0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0452 5.6370 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0846 2.8235 2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5640 0.7279 0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1765 -1.6316 0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2155 -1.2912 4.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5918 1.0652 4.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8799 -1.1225 3.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0466 -1.6107 4.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6528 -3.9310 4.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0997 -5.7694 4.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9353 -5.2910 3.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 12 16 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 19 20 3 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 M END > ZINC03972002 $$$$ ZINC03972217 -OEChem-08230709463D 58 62 0 0 0 0 0 0 0999 V2000 3.7715 9.2740 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8259 8.7138 -1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4168 7.4253 -1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4431 6.8183 -2.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 5.5085 -2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 4.8027 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5503 5.4072 -0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9718 6.7148 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1282 3.3742 -1.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7350 2.5528 -0.8319 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9626 2.0879 -0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6075 2.3272 -1.9960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 1.2639 0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7333 0.6604 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 -0.0940 1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2532 -0.7547 1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1433 -1.3666 2.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9041 -1.0640 3.3077 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2621 -0.2924 2.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3616 -1.5048 4.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1340 -2.3077 5.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6311 -2.7164 6.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 -2.3448 7.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5717 -1.5469 6.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 -1.1263 4.9925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 -1.1507 6.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 -1.5181 7.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -2.8702 8.5918 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.1539 1.2651 1.2566 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0229 2.2753 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8057 2.6563 0.6335 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0237 3.1709 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7318 2.3158 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 2.8417 -2.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 4.2126 -2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0049 5.0656 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 4.5539 -0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 10.3047 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7436 9.2525 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 8.6920 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 7.3694 -3.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0466 5.0355 -3.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 4.8553 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 7.1852 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4338 2.9989 -2.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 3.3273 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4498 0.7599 -0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1055 -0.7909 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8965 -1.9668 3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1282 -2.6051 5.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2335 -3.3329 7.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4742 -0.5104 4.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6260 1.2456 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 2.1819 -2.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3579 4.6188 -3.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1161 6.1346 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3780 5.2208 0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 -0.3818 5.8298 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03972217 $$$$ ZINC03972222 -OEChem-08230709463D 58 62 0 0 0 0 0 0 0999 V2000 1.5245 8.3138 -8.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 7.2480 -7.4412 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 7.4403 -6.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 6.4469 -5.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8424 6.6447 -3.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3512 7.8314 -3.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7626 8.8252 -4.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 8.6301 -5.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 8.0444 -1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8290 7.8005 -1.4419 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 6.5602 -1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 5.6073 -1.4319 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 6.3818 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 5.2308 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6437 3.9907 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2283 2.7453 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1973 1.8051 -0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 2.4965 -0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3159 3.8120 -0.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 1.8994 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 0.5109 -0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2808 -0.0494 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 0.7561 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 2.1460 -1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5812 2.7181 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8657 3.0048 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 2.5043 -1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4002 0.0407 -1.2525 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1981 8.0766 -0.7303 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6796 8.8652 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 10.1483 -1.3877 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 10.6093 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 11.1931 -2.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 11.6517 -2.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 11.5434 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 10.9710 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 10.5037 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 8.5130 -8.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3975 8.0311 -9.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9402 9.2102 -8.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 5.5200 -5.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5179 5.8715 -3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1553 9.7531 -3.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0022 9.4049 -6.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 7.3545 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 9.0698 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3723 5.2689 -0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2781 2.5396 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3001 0.7328 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3953 -0.1241 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1641 -1.1222 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6987 3.7908 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1173 11.2820 -3.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 12.0999 -3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4735 11.9076 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 10.8896 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8681 10.0575 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7247 4.3434 -1.4129 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 3 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03972222 $$$$ ZINC03972225 -OEChem-08230709463D 58 62 0 0 0 0 0 0 0999 V2000 7.9430 7.1589 -5.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7414 7.6144 -5.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5235 7.2170 -4.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 7.6223 -3.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1580 7.2173 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0801 6.4083 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2263 6.0077 -2.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4474 6.4057 -3.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8385 5.9676 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 4.7047 -0.0219 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 4.7222 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 5.7694 -0.0112 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0869 3.4215 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 3.1487 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 1.8098 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3932 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3128 -0.3891 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0869 0.7115 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7994 -1.7823 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8876 -2.8431 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 -4.1462 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -4.4137 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6197 -3.3627 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 -2.0438 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 -3.6494 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4597 -4.7994 -0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2557 -6.0572 -0.0629 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 2.2947 -0.0286 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7817 3.5100 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0816 3.3129 -0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5803 2.0389 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0526 1.0715 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5564 -0.2123 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5896 -0.5401 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1209 0.4145 -0.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6232 1.7009 -0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9482 6.0692 -5.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9932 7.5473 -6.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8041 7.5127 -5.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6561 8.2536 -3.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2657 7.5326 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9474 5.3797 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3409 6.0891 -3.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2601 6.7291 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7945 5.8271 0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0336 3.9572 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 2.0257 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8581 -0.6571 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1733 -2.6415 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 -4.9613 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 -1.2283 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2495 1.3272 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1464 -0.9624 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9834 -1.5457 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9274 0.1518 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0386 2.4449 -1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9556 -2.6358 -0.0702 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 30 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 53 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 36 2 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 36 56 1 0 0 0 0 37 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03972225 $$$$ ZINC03972232 -OEChem-08230709463D 55 58 0 0 0 0 0 0 0999 V2000 2.8000 8.2734 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 8.3292 -2.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 8.2385 -2.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6857 7.3326 -2.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0016 5.9944 -2.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1281 5.0064 -2.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0757 5.3482 -3.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3899 6.6959 -3.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 7.6780 -3.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 9.4981 -3.3219 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 4.2974 -3.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2160 3.2130 -2.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7489 2.9533 -1.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 3.7637 -0.8724 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0992 1.8007 -0.9329 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8621 0.8943 -1.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 -0.2871 -1.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 -1.0516 -2.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0962 -0.4756 -2.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8483 -1.2511 -3.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5705 -2.5991 -3.8154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5339 -3.1777 -3.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7697 -2.4131 -2.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1300 1.7169 -3.1983 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 1.4816 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6985 1.9736 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5993 3.2519 1.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 3.7104 2.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5935 2.8775 3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6846 1.5869 2.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7372 1.1431 1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 3.3598 4.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 2.6331 4.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 7.3035 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4947 9.0622 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 8.4130 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 8.3527 -3.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5107 9.0280 -2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2972 7.2673 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 5.7313 -1.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 3.9687 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 6.9643 -3.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 4.3866 -4.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 0.5754 -2.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6585 -0.8060 -4.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1657 -3.2026 -4.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3227 -4.2305 -3.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9610 -2.8660 -1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5538 0.4023 0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2876 1.9676 0.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7837 3.8936 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4663 4.7096 3.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4946 0.9375 2.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 0.1451 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5140 4.6055 4.6857 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03972232 $$$$ ZINC03972235 -OEChem-08230709463D 55 58 0 0 0 0 0 0 0999 V2000 2.1949 6.9042 -7.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9265 7.4541 -6.3838 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 8.1974 -5.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5961 6.4484 -5.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8784 5.3945 -5.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5358 4.3959 -4.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 4.4459 -4.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6474 5.5077 -4.8752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9816 6.5000 -5.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 7.9345 -6.3213 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 3.3855 -3.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9457 2.5583 -2.7529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4047 1.3482 -2.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5485 0.9454 -2.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 0.7240 -1.2877 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2278 1.1929 -1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2310 0.6966 -0.4869 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0090 1.3119 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1555 0.5549 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 1.1823 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 2.5574 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3149 3.3135 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 2.7000 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2401 2.6433 -2.2264 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9140 -0.4807 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 -1.6948 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4506 -2.3453 -1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2190 -3.4539 -2.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2229 -3.9257 -2.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4535 -3.2678 -3.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 -2.1573 -2.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9842 -5.1159 -3.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8595 -5.5242 -4.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 6.1748 -7.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 7.7107 -8.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8961 6.4191 -8.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6040 8.6525 -4.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 8.9765 -6.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 7.5149 -5.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 5.3583 -5.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9783 3.5767 -4.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 5.5482 -4.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 3.2631 -3.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 -0.5187 -0.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2846 0.5987 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4289 3.0430 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 4.3867 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 3.2915 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -0.4212 -0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3253 -0.5582 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 -1.9819 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2649 -3.9581 -2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2343 -3.6277 -3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6212 -1.6474 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 -5.7483 -3.7837 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 37 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 11 12 2 0 0 0 0 11 43 1 0 0 0 0 12 24 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 16 17 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 M CHG 1 55 -1 M END > ZINC03972235 $$$$ ZINC03972239 -OEChem-08230709463D 56 60 0 0 0 0 0 0 0999 V2000 -5.1933 -2.1911 3.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2550 -2.1400 2.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2489 -1.5314 1.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1583 -0.9612 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1025 -1.0224 3.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 -1.6311 4.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1656 -0.3620 1.3906 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6960 0.8026 1.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 1.5583 1.2133 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 2.7131 1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5180 3.4113 1.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1117 3.1145 2.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9729 4.2724 3.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7788 4.4571 4.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 5.5679 5.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 5.3535 6.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3038 4.1197 6.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 3.6063 5.3193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3816 3.4959 7.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2677 3.3678 8.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2852 2.7811 9.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4195 2.3179 8.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5414 2.4402 7.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5362 3.0282 6.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6710 3.1623 5.0818 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.7553 2.7227 4.4773 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 3.7212 4.3803 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2012 1.7795 3.1895 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 1.5850 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7503 0.8213 -1.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4248 1.2745 -2.8877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0804 2.5020 -3.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0579 3.2651 -2.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 2.8024 -1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7949 2.9914 -4.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4933 4.0599 -5.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9862 -2.6702 4.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0948 -2.5792 1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2988 -1.4925 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 -0.5906 4.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0815 -1.6760 5.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2385 5.0187 3.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 6.4232 5.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9379 6.0088 7.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 3.7288 9.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1995 2.6817 10.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2136 1.8591 9.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4293 2.0770 6.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 -0.1299 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 0.6795 -3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 4.2156 -3.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 3.3915 -1.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7809 2.2527 -5.1986 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 8 28 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 37 2 0 0 0 0 36 56 1 0 0 0 0 M CHG 3 25 1 27 -1 56 -1 M END > ZINC03972239 $$$$ ZINC03972242 -OEChem-08230709463D 56 60 0 0 0 0 0 0 0999 V2000 -5.3365 -2.0786 3.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -1.8093 1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 -1.0925 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5464 -0.6337 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 -0.9159 3.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 -1.6301 3.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 0.0703 0.9382 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 1.1589 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 1.9980 0.8111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 3.0515 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 3.8169 0.9709 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 3.2535 2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 4.2732 3.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 5.1816 3.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 6.3329 4.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 6.9429 3.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 6.1734 2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 5.1208 2.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 6.4662 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 7.7464 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 8.0118 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8282 7.0198 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 5.7531 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 5.4699 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6204 4.1178 1.7848 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4885 3.1846 1.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 3.8480 2.6442 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3453 1.9000 3.0281 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 1.7243 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 2.4091 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 1.7416 -2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 2.3646 -2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 3.6677 -3.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 4.3333 -2.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 3.7005 -1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 4.3388 -4.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 5.4724 -4.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 -2.6421 3.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5610 -2.1630 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -0.8835 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -0.5708 3.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 -1.8447 4.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 4.3494 4.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 6.6649 5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 7.8498 3.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 8.5207 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 8.9961 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 7.2356 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 4.9868 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 0.6492 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2606 2.1003 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 0.7321 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 1.8440 -3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 5.3415 -3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 4.2141 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3323 3.6938 -4.7772 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 8 28 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 37 2 0 0 0 0 36 56 1 0 0 0 0 M CHG 3 25 1 27 -1 56 -1 M END > ZINC03972242 $$$$ ZINC03972246 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 6.7003 4.0509 -6.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5752 3.4220 -5.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9002 3.1615 -5.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7068 2.5762 -4.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1831 2.2563 -3.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8613 2.5176 -2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0438 3.1068 -3.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6328 3.3875 -3.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8862 2.4765 -2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2259 1.0964 -2.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3068 0.6053 -2.7786 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3048 0.4190 -1.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 0.9908 -1.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0669 0.4627 -0.9144 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9287 1.1958 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3242 0.6217 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 1.3682 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 2.6795 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1372 3.2546 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0143 2.5217 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2277 2.6264 -2.2576 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5820 -0.9544 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1563 -1.9133 -2.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8702 -2.4238 -2.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 -3.2975 -3.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3741 -3.6758 -4.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6721 -3.1613 -4.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 -2.2836 -3.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9571 -4.6165 -5.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7440 -4.9441 -6.4129 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0642 1.6227 -2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1200 2.5248 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4920 0.2586 -1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0113 2.3163 -4.7050 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4850 2.6700 -6.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 5.1363 -6.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0498 3.7522 -7.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6711 3.7192 -6.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3123 3.4079 -6.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4556 2.2690 -1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 4.3187 -3.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3977 -0.4030 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 0.9270 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 3.2581 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0726 4.2798 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9798 2.9720 -0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 -1.0682 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0284 -1.1689 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -2.1343 -1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 -3.6918 -3.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3747 -3.4501 -5.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0587 -1.8849 -3.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0693 1.4937 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1149 2.6538 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7573 2.0666 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5276 3.4967 -1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4522 -0.3841 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1293 -0.1997 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4869 0.3876 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9145 2.1280 -6.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3619 3.7422 -6.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5399 2.4095 -6.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7040 -5.1111 -5.5543 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC03972246 $$$$ ZINC03972247 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 -6.3311 7.2167 -4.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5367 5.9480 -4.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0714 4.8898 -5.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 3.7173 -5.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0673 3.6075 -5.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5208 4.6610 -4.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 5.8450 -4.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6738 6.9721 -3.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 6.7682 -2.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 7.7543 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 8.9504 -2.0326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8135 7.2794 -1.1692 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 5.9220 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3159 5.2882 -0.3709 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 3.9211 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 3.2692 -0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6425 1.8908 -0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4776 1.1540 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 1.7932 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 3.1709 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 5.2333 -2.1172 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0467 8.2057 -0.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 8.5831 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 7.8306 -1.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4752 8.1677 -2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4054 9.2774 -2.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2339 10.0355 -2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 9.6840 -2.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5655 9.6474 -3.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 10.6131 -4.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 2.3330 -5.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 2.6341 -5.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 1.7407 -3.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8763 2.6748 -6.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1900 2.8542 -6.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1231 7.8923 -5.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3949 6.9798 -4.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0500 7.6958 -3.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0613 4.9695 -5.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 4.5745 -3.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0873 7.9631 -3.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 3.8430 -0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 1.3854 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 0.0750 -0.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 1.2120 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7544 3.6685 -0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5188 9.1022 -0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 7.7253 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 6.9750 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3784 7.5773 -1.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1734 10.8952 -3.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2473 10.2693 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 1.6187 -5.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3899 3.3484 -5.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 1.7123 -6.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2095 3.0561 -6.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8876 1.5262 -3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 0.8188 -4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 2.4550 -3.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8871 3.0577 -6.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1884 3.6932 -7.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4966 1.9486 -7.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6942 8.9139 -3.6339 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC03972247 $$$$ ZINC03972251 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 1.8370 2.4161 2.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 2.3837 2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0998 1.3566 2.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4260 1.3284 2.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9228 2.3300 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 3.3590 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7684 3.3954 1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 4.4909 0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 5.6277 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 6.7922 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 6.8422 -0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 7.7792 -0.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8890 7.7040 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 8.5857 -0.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4601 9.9107 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4053 10.5444 -2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0651 11.8790 -2.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 12.5926 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8468 11.9726 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1804 10.6374 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1392 6.1201 0.1952 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9086 8.9641 -1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 8.7035 -2.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6506 8.1496 -3.5669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4229 7.9039 -4.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 8.2255 -5.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 8.7891 -4.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 9.0246 -3.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9379 7.9700 -6.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 8.2504 -7.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3605 2.2894 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4148 2.2230 -0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0815 3.5499 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2379 0.3157 2.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6636 -0.6805 3.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 1.8785 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7551 1.9426 3.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5005 3.4507 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 0.5736 3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4912 4.1365 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 4.3919 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6247 9.9897 -3.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0180 12.3691 -3.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5275 13.6384 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6303 12.5357 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 10.1547 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9650 9.1839 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 9.8145 -1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6073 7.9051 -3.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1998 7.4673 -5.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2300 9.0399 -5.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 9.4609 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8478 1.4092 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9275 3.1032 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4547 2.1937 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9011 1.3250 -1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0428 3.5971 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1213 3.5205 0.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5942 4.4300 0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8298 -1.1587 2.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 -1.4289 3.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 -0.2138 4.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 7.4261 -7.6689 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 34 1 0 0 0 0 5 6 2 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 21 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 2 3 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 63 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC03972251 $$$$ ZINC03972252 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 3.7816 10.3066 -8.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0775 9.5303 -7.6685 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 9.8828 -7.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7129 8.4571 -7.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0172 8.1240 -7.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6492 7.0648 -6.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 6.3213 -5.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6638 6.6570 -5.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 7.7211 -6.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 5.1899 -5.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 4.4718 -4.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6386 3.3873 -3.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9825 2.6639 -2.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4486 1.5046 -1.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5659 1.0447 -2.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6030 0.9883 -0.9793 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3410 1.5189 -0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3833 1.1294 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 1.7924 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 1.7508 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 3.1344 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 3.8507 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 3.1890 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 2.8696 -1.9933 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 -0.1623 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6578 -1.4363 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 -2.0268 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0926 -3.1900 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0106 -3.7773 -2.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -3.1790 -2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5724 -2.0132 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6654 -5.0261 -2.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 -5.5349 -3.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 9.6518 -9.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1297 11.0992 -9.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 10.7466 -8.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7235 10.6023 -6.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1976 10.3224 -8.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 8.9859 -6.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5337 8.6976 -8.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 6.8074 -7.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 6.0838 -4.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0299 7.9830 -5.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6596 4.9298 -5.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 4.7319 -3.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6504 3.1271 -3.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1432 1.1982 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1806 3.6578 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0755 4.9304 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0814 3.7493 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0863 -0.1256 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4912 -0.1335 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 -1.5739 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -3.6476 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 -3.6283 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5357 -1.5494 -1.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -5.6007 -2.7387 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 25 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03972252 $$$$ ZINC03972345 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -0.4823 4.3653 4.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 2.8955 4.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8423 2.3186 4.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 2.2875 5.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 1.7534 5.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3988 1.2517 4.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6011 1.2811 3.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 1.8189 3.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5168 1.8508 2.4953 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9729 2.3626 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 2.3607 0.1272 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 2.9227 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4841 2.9269 -2.0131 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3014 3.5448 -0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1313 4.1833 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3325 4.8625 -1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4417 5.0389 -1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5677 5.6704 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6001 6.1440 -0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4997 5.9771 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3709 5.3412 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7110 6.7716 0.3979 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8057 6.9096 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9405 7.6252 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8238 7.9805 1.3252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5066 3.2326 1.0941 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1322 1.7528 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0308 2.4952 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 1.8944 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3362 0.5549 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1801 -0.1869 -0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 0.4083 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.4011 -0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -0.2259 -1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1504 4.9202 5.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 4.7826 4.5571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 4.4401 3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 2.8206 5.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2150 2.3405 4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2916 2.6776 6.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5561 1.7282 6.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 0.8359 4.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 0.8896 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 4.1918 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4156 4.6759 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4256 5.8024 -2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5305 6.3468 1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5168 5.2115 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4865 7.4845 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1392 5.9224 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 3.5414 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1661 2.4712 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2997 0.0874 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -1.2327 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 -1.4540 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0650 -0.0586 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7531 -0.8114 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0595 0.8269 -2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 -0.5685 -2.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0810 7.8678 -0.4887 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03972345 $$$$ ZINC03972349 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 0.5308 -0.1993 -5.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2661 -1.3975 -5.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6169 -2.6186 -5.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -3.4944 -6.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 -4.6159 -6.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -4.8679 -5.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2658 -3.9985 -3.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -2.8665 -3.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4623 -2.0019 -2.9355 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3779 -2.4651 -1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -1.7730 -0.5205 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 -2.4021 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -1.8089 1.6955 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1289 -3.8541 0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 -4.7351 1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8791 -4.2481 2.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1580 -3.0824 3.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0673 -2.6341 4.5779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7005 -3.3291 5.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4227 -4.4834 5.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 -4.9445 4.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6128 -2.8790 6.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1449 -1.6871 7.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1304 -1.3434 8.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -2.0470 9.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0869 -4.1433 -1.1733 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 -0.3926 -0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 0.4971 -0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 1.8573 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 2.3337 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 1.4505 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0319 0.0888 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -0.8732 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5074 -1.3176 -1.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3853 -0.0204 -4.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -0.4077 -6.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 0.6839 -5.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1205 -1.5763 -5.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 -1.1890 -4.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0344 -3.3039 -7.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 -5.2982 -6.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8714 -5.7455 -5.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 -4.1939 -3.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 -5.7942 1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 -2.5387 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 -1.7380 4.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9124 -5.0196 6.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 -5.8414 3.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -0.8682 6.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1729 -1.8455 6.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3507 0.1257 -0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 2.5496 -0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 3.3979 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 1.8256 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0650 -0.3817 -0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 -1.7439 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3463 -2.0134 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -1.8091 -2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 -0.4468 -2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7816 -0.2557 9.0055 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03972349 $$$$ ZINC03972403 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 8.9952 -4.9001 2.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0967 -5.5408 1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9080 -4.6505 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9763 -3.6751 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8921 -2.8569 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7233 -3.0146 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6637 -3.9972 1.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 -4.8120 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6439 -2.2065 0.3203 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 -2.7254 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 -2.0810 0.0185 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1086 -2.7636 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 -2.2127 -0.2351 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1969 -4.2222 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 -5.1530 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4559 -6.5802 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7529 -7.0475 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 -8.3892 -0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 -9.2781 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 -8.8301 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 -7.4846 0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 -7.0431 1.3654 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3672 -8.0209 1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6127 -7.3507 2.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7564 -6.1581 2.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6938 -9.0203 -0.9341 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -4.4356 0.4103 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -0.6920 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 0.1524 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 1.5213 0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 2.0511 -0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8832 1.2128 -1.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -0.1570 -1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1667 3.5452 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 4.0202 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4321 -4.7714 3.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8550 -5.5440 2.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3388 -3.9282 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7532 -6.5127 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6599 -5.6695 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8806 -3.5543 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9467 -2.0960 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 -4.1214 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7073 -5.5753 2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 -4.8434 0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 -6.3584 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4276 -10.3277 0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 -9.5297 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6410 -8.7700 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8421 -8.5024 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7765 -0.2608 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7391 2.1787 1.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6327 1.6296 -2.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -0.8112 -2.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4343 3.8018 -1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 4.0309 0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2851 3.7636 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8220 3.5345 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 5.1009 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5625 -8.0786 3.0944 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03972403 $$$$ ZINC03972404 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 10.3174 9.4437 -1.7945 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8198 8.1398 -2.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 7.9194 -2.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3707 8.4216 -2.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 8.2232 -2.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7270 7.5138 -1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7487 7.0150 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0665 7.2160 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4175 7.3132 -1.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 6.1270 -0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7514 5.7326 -0.2268 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 4.4867 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 4.1211 0.4933 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 3.5601 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 2.2451 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 1.5204 0.7825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3187 1.7548 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 1.0705 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 0.1510 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2711 -0.0900 2.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 0.5876 1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5624 0.3515 2.5675 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -0.6102 3.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7831 -0.7384 4.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7247 -0.0743 3.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4031 1.3816 -0.6910 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9794 4.6348 -0.4237 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7019 6.6605 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 6.5411 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 7.4551 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 8.4937 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6512 8.6184 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6870 7.7049 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 9.4922 -0.2725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1431 10.6529 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7151 10.2755 -2.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2311 9.3813 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3606 9.6032 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4222 7.3080 -2.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9062 8.2022 -3.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6207 8.9699 -3.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2635 8.6158 -3.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5073 6.4698 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8575 6.8275 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 1.7323 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3336 2.4701 -0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 -0.3802 1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -0.8078 2.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 -0.2856 4.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 -1.5756 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 5.7323 -1.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1573 7.3604 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6388 9.4307 1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4843 7.8025 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4088 9.0078 -0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 9.8719 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9829 10.2732 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9594 11.3751 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 11.1373 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 -1.5904 5.3480 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 44 1 0 0 0 0 9 10 2 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03972404 $$$$ ZINC03972524 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 0.2268 13.9106 9.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3281 13.9146 7.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1250 15.0083 6.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6339 15.0121 5.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3452 13.9217 5.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5524 12.8300 5.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0398 12.8245 7.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 13.9265 3.5390 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1352 15.2893 3.1621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0856 13.0169 3.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 13.2801 2.5508 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3773 11.9730 2.7672 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 11.4089 1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7393 12.0949 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2768 12.6967 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0254 13.3398 -1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 13.3781 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 12.7782 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 12.1373 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 10.0835 2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 9.5433 3.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4689 8.3088 3.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 7.6032 2.7452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 8.1398 1.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 9.3716 1.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6620 6.3868 3.0146 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3168 5.7153 1.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8601 4.3718 2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7708 3.5233 2.7952 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0826 2.2847 3.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0702 1.4097 3.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3821 0.1522 4.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7190 -0.2434 4.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 0.6397 3.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 1.8954 3.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 -1.5497 4.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3088 -2.5861 5.0653 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5105 14.3310 9.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 12.8872 9.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1362 14.5105 9.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 15.8601 7.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 15.8667 5.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 11.9800 5.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1981 11.9699 7.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4683 13.8064 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2972 12.6630 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 13.8102 -1.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 13.8785 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 12.8115 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8442 11.6692 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4107 10.0913 4.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3947 7.8901 4.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7323 7.5899 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7451 9.7866 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1406 6.3294 1.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 5.5461 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 4.5340 3.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4354 3.8998 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0372 1.7147 3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5947 -0.5273 4.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7684 0.3381 3.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1970 2.5785 3.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC03972524 $$$$ ZINC03972528 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 -4.4259 -2.6975 -2.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 -2.0374 -1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -2.0399 -2.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -1.4344 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 -0.8256 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9217 -0.8273 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 -1.4290 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -0.0538 0.8338 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -0.6690 0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 -0.0323 2.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 1.5241 0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 2.3593 0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 3.6373 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 4.4964 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 5.8853 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 6.6804 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7051 6.1031 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 4.7264 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7279 3.9204 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 4.2271 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 3.8860 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 4.4329 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 5.3311 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 5.6772 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 5.1297 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 5.8723 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 5.4727 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 6.1805 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0031 7.5882 0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0906 8.3675 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2895 7.7853 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3938 8.5729 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3102 9.9584 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1040 10.5392 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0032 9.7447 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4571 10.7806 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3669 11.4328 -0.7014 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5439 -3.7425 -2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3850 -2.1867 -2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -2.6406 -3.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 -2.5152 -3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 -1.4367 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 -0.3555 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8912 -1.4267 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 1.8689 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 6.3372 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 7.7557 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5800 6.7297 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8225 4.2816 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 2.8458 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 3.1909 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 4.1657 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 6.3759 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 5.3988 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 5.7426 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 4.3938 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9359 5.8096 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 5.9820 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3545 6.7142 -0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3240 8.1201 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0352 11.6094 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0707 10.1927 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC03972528 $$$$ ZINC03972621 -OEChem-08230709463D 65 68 0 1 0 0 0 0 0999 V2000 6.6931 -1.9185 1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7894 -0.4196 1.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9354 0.1676 1.6073 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0992 -0.5981 1.3534 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2926 0.1793 1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4798 -0.7466 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3121 -1.3743 -0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2866 -2.2344 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3844 -2.4651 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3706 -3.3446 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2702 -3.9854 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1798 -3.7529 -2.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1880 -2.8789 -1.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3507 -4.9392 -1.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4214 -4.1727 -2.7319 C 0 0 2 0 0 0 0 0 0 0 0 0 15.9547 -3.6340 -3.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4376 -5.1430 -3.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5797 -5.1054 -2.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0694 -3.2427 -1.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6484 -2.1570 -2.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1900 -1.1551 -1.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7836 -0.0553 -2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8275 0.0529 -3.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2818 -0.9435 -4.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6931 -2.0474 -3.8217 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4037 1.1314 -4.1907 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5770 0.3782 1.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6656 1.7680 2.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 2.5114 2.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2981 1.8777 2.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2092 0.4898 2.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3389 -0.2553 2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 2.6796 2.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 2.0496 2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2881 2.8015 3.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1958 4.1767 3.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0281 4.8072 3.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 4.0661 2.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5107 -2.1865 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6269 -2.3712 1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 -2.2818 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1869 0.8863 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4627 0.7247 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4016 -0.1648 0.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5317 -1.5091 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4657 -1.9611 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2229 -3.5285 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1037 -4.2546 -3.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3363 -2.6979 -2.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8024 -5.4055 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9177 -5.7090 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1515 -1.2369 -0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2099 0.7225 -1.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3168 -0.8579 -5.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2682 -2.8248 -4.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6218 2.2589 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6016 3.5856 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 -0.0000 2.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 -1.3294 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7709 0.9757 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 2.3150 3.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 4.7607 3.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 5.8815 3.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 4.5595 2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0739 -6.0491 -4.1977 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 17 18 2 0 0 0 0 17 65 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03972621 $$$$ ZINC03972625 -OEChem-08230709463D 65 68 0 1 0 0 0 0 0999 V2000 -1.3779 3.3343 9.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2206 4.5831 9.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4211 5.2617 8.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 4.8311 7.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1521 5.6742 6.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4857 5.1159 5.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 3.8467 4.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5757 3.2103 3.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0871 1.9745 3.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 1.3299 2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 1.9153 1.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0767 3.1443 1.7829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 3.7957 2.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 1.2099 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 1.6256 -1.0327 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9261 1.4352 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 0.8295 -2.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 1.3878 -3.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6718 3.0184 -1.2848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 3.6673 -1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5856 5.0416 -2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5814 5.6989 -2.8362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 4.9883 -3.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 3.6173 -3.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7287 2.9566 -2.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 5.6330 -4.0248 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8170 5.0317 11.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6055 4.2961 12.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 4.7190 13.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9378 5.8751 13.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 6.6072 12.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5985 6.1896 11.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5375 6.3258 14.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3131 7.4837 14.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8730 7.8965 15.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6569 7.1682 17.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8823 6.0196 17.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 5.5962 15.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2026 7.5793 18.2459 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 3.5935 9.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7223 2.6399 10.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 2.8664 8.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 6.6797 6.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2317 5.7094 6.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 4.9973 5.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6425 5.8049 4.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8702 1.5170 3.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 0.3680 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 3.5974 1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 4.7577 3.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 0.1318 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9892 1.4816 0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7519 5.5968 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 6.7682 -2.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5631 3.0642 -3.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7854 1.8871 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0056 3.3984 12.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 4.1531 14.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 7.5019 12.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 6.7567 10.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4783 8.0544 13.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4774 8.7911 15.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7162 5.4552 17.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 4.7011 15.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5972 -0.4999 -2.2592 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 17 18 2 0 0 0 0 17 65 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03972625 $$$$ ZINC03972632 -OEChem-08230709463D 76 79 0 1 0 0 0 0 0999 V2000 7.1892 7.5245 0.4943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 6.0488 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8603 5.1979 0.3180 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2001 5.6531 0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1655 4.6062 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5703 5.2107 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8556 5.8492 1.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0725 6.4411 1.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9756 6.4031 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2099 7.0100 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5496 7.6459 1.7295 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6534 7.6802 2.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4158 7.0793 2.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8989 8.3022 1.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9036 7.2901 2.4229 C 0 0 1 0 0 0 0 0 0 0 0 0 17.9147 6.4042 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 19.2779 7.9080 2.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8342 8.1029 3.5017 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5243 6.9201 3.7500 O 0 0 0 0 0 0 0 0 0 0 0 0 17.9554 5.7127 4.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8140 4.9475 3.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2557 3.7233 3.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8331 3.2550 5.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9729 4.0133 5.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5332 5.2409 5.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3112 1.9162 5.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1089 0.9973 5.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2450 1.2884 4.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0649 2.1037 6.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4954 5.5745 0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2189 4.2064 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9158 3.7650 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 4.6831 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1462 6.0496 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4488 6.4930 0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4688 4.2065 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 5.1281 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 4.6680 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0977 3.2998 0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 2.4418 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 2.9060 0.5701 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 7.8199 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1019 7.7377 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3601 8.0832 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0852 3.9393 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9815 4.0439 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2999 4.4210 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6238 5.9441 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7123 5.9029 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9116 6.9846 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9211 8.1776 3.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7161 7.1067 3.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2357 8.6514 0.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8224 9.1489 2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1406 5.3106 2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 19.9282 3.1294 3.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6447 3.6457 6.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8616 5.8329 6.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 17.5719 0.8638 4.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4547 0.0290 6.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 17.4436 1.4446 6.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 21.1015 1.9431 4.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 20.5908 0.3201 4.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 19.7080 1.1549 3.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3996 2.5509 7.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4107 1.1353 7.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 20.9214 2.7583 6.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 3.4954 0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7017 2.7076 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3368 6.7596 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6614 7.5507 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6392 6.1864 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7010 5.3585 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1038 2.9090 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 1.3766 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8839 8.2419 1.2968 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 17 18 2 0 0 0 0 17 76 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 32 69 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 72 1 0 0 0 0 38 39 1 0 0 0 0 38 73 1 0 0 0 0 39 40 2 0 0 0 0 39 74 1 0 0 0 0 40 41 1 0 0 0 0 40 75 1 0 0 0 0 M CHG 1 76 -1 M END > ZINC03972632 $$$$ ZINC03972638 -OEChem-08230709463D 64 67 0 1 0 0 0 0 0999 V2000 7.8795 5.0003 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9628 3.5009 -1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1068 2.9056 -1.7485 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2806 3.6631 -1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4705 2.8773 -1.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6693 3.7946 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5307 4.4230 0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5186 5.2761 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6021 5.4994 -0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6020 6.3718 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5297 7.0128 1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4538 6.7876 2.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4482 5.9209 1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6253 7.9589 1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7054 7.1845 2.4268 C 0 0 2 0 0 0 0 0 0 0 0 0 17.2510 6.6489 3.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7387 8.1475 2.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 19.8728 8.1020 2.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 18.3299 6.2503 1.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 18.9123 5.1603 2.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4314 4.1550 1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0285 3.0508 1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0984 2.9418 3.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5751 3.9417 4.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9830 5.0499 3.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6780 1.8591 3.8264 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 2.7116 -2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8164 1.3213 -2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6745 0.5860 -2.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4413 1.2284 -2.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3643 2.6170 -2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 3.3539 -2.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2124 0.4354 -2.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 1.0825 -2.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8446 0.3288 -3.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 -1.0489 -3.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 -1.6251 -3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 -0.8845 -2.9005 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7191 5.2693 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8098 5.4466 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0493 5.3697 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3758 2.1706 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6188 2.3310 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5868 3.2064 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7115 4.5570 -1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6614 4.9952 -1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4431 6.5499 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3996 7.2895 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6078 5.7456 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0633 8.4223 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2102 8.7314 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3727 4.2374 0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 20.4374 2.2703 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6303 3.8555 5.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5755 5.8301 4.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7709 0.8237 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7336 -0.4886 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4097 3.1137 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4436 4.4285 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 2.1569 -2.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 0.8025 -3.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1037 -1.6651 -3.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3272 -2.6969 -3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3993 9.0558 3.8802 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 17 18 2 0 0 0 0 17 64 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03972638 $$$$ ZINC03972664 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 0.8302 -0.3230 -7.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2806 0.2014 -6.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0243 1.5384 -6.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8679 2.1553 -5.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 1.4857 -5.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 2.1110 -4.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6990 3.4011 -3.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 4.0804 -4.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6338 3.4515 -5.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3063 5.4681 -3.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 6.0761 -2.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 7.3746 -2.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8085 8.0414 -2.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 9.3496 -2.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6466 9.9336 -2.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5190 9.2432 -3.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2510 7.9696 -4.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0751 7.3341 -3.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 6.0845 -4.1282 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 8.0563 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 9.1544 -1.1091 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1599 7.4606 -1.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0721 8.1066 -0.4042 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1357 7.4823 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1332 6.0119 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9247 5.3098 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9269 3.9358 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1283 3.2474 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3319 3.9403 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3392 5.3151 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6318 3.1877 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2439 2.7668 -1.2213 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.7924 1.8770 -0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4129 1.4647 -2.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1879 0.3072 -2.8606 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9694 0.3378 -4.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6254 1.5122 -4.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2889 2.1881 -2.9297 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1259 1.8923 0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8533 1.2427 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 -1.3428 -7.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9065 0.3129 -8.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 -0.3125 -7.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3569 -0.4345 -5.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 0.1909 -7.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1943 0.4747 -5.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 1.5872 -3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4121 3.8853 -3.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 3.9736 -5.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1327 5.5388 -2.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1706 9.8941 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 10.9438 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4227 9.7269 -4.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 7.4489 -4.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 6.5846 -1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0224 8.0403 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9905 5.8439 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9934 3.3928 0.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2755 5.8532 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4702 2.2733 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3658 3.8105 0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5854 0.9903 -0.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4810 2.5274 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5349 -0.4919 -2.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0283 -0.4336 -4.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3105 1.8516 -4.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9940 0.1650 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 1.4716 -0.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 1.5959 1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 49 1 0 0 0 0 10 19 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 3 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 38 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 39 40 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > ZINC03972664 $$$$ ZINC03972753 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 -4.5090 -4.3210 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 -2.8933 1.1587 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4654 -2.2812 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4811 -2.9113 1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -2.1292 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 -2.1424 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2356 -2.9449 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6190 -3.7307 2.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 -3.7142 2.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -2.3316 -0.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 -3.0694 -1.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5557 -2.4135 -1.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 -2.9480 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 -2.3496 -2.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 -1.2137 -3.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 -0.6762 -3.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -1.2746 -2.7275 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8098 -1.1361 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9307 -0.6297 -1.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3299 -0.4415 0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 -0.3160 2.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0349 0.3431 3.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3326 0.8748 3.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1155 0.7488 2.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6248 0.0996 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3993 -0.0156 -0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7066 0.5583 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4151 0.3337 -1.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3090 1.2693 -2.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9546 1.0608 -3.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7152 -0.0781 -3.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8259 -1.0109 -2.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1756 -0.8051 -1.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2024 0.4798 4.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6716 1.1602 5.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6150 2.2949 5.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1058 2.7709 4.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8991 2.7678 6.6937 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 2.2380 7.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5924 2.7065 9.4358 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 0.9243 7.1709 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.8286 3.8933 6.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2346 3.3700 6.9624 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4392 2.1792 6.9605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9236 -4.9611 0.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 -4.6951 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5507 -4.3240 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 -1.5052 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 -1.5282 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2968 -2.9578 2.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2253 -4.3577 3.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6448 -4.3284 3.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5829 -3.0643 -2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 -4.0979 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 -3.8356 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 -2.7698 -2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5613 -0.7464 -3.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 0.2110 -3.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -0.8548 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5361 -0.7263 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7186 1.3844 4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1141 1.1600 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2728 0.0884 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6251 1.6285 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7184 2.1612 -2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8678 1.7894 -4.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2226 -0.2392 -4.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4201 -1.9006 -3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2621 -1.5339 -0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 0.0389 4.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5689 4.4831 7.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7631 4.5193 5.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2596 4.2269 7.0924 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 53 1 0 0 0 0 11 54 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 56 1 0 0 0 0 15 16 2 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 17 59 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 24 62 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 34 35 2 3 0 0 0 34 70 1 0 0 0 0 35 41 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 38 42 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 42 43 1 0 0 0 0 42 71 1 0 0 0 0 42 72 1 0 0 0 0 43 44 2 0 0 0 0 43 73 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03972753 $$$$ ZINC03972916 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -0.7205 4.0579 0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1485 3.4241 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 2.8962 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 3.6697 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7280 3.1865 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 1.9255 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6229 1.1433 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4424 1.6225 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3132 0.8498 0.3888 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 -0.3989 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 -1.3568 0.0135 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 -2.5764 -0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 -3.4327 -0.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 -2.8543 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4594 -4.0040 -1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8899 -4.1027 -1.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7987 -3.1984 -1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1412 -3.3017 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5939 -4.2895 -2.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7068 -5.1851 -2.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3547 -5.1016 -2.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -5.9809 -3.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0284 -6.9693 -4.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 -7.8490 -4.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 -7.6500 -4.2732 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3697 -2.0847 -0.7663 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7527 -1.2718 -0.7333 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8846 -1.0331 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8717 -0.5331 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -0.2154 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3770 -0.3950 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3963 -0.8926 2.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 -1.2168 1.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0860 -1.7645 2.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.6208 3.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6393 4.4397 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 3.3080 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1758 4.8777 0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 4.1741 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 2.6043 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5440 4.6550 -0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6193 3.7964 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6731 1.5547 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 0.1612 1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8074 -4.8458 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 -2.4244 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6469 -4.3598 -2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0684 -5.9520 -3.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 -6.4786 -4.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 -7.5777 -3.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6677 -0.3933 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8827 0.1734 -0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3500 -0.1465 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6043 -1.0321 3.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5546 -2.2470 3.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4827 -2.4928 2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 -1.0169 3.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2765 -0.1382 2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7955 0.1076 3.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1990 -8.8537 -5.4642 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03972916 $$$$ ZINC03972919 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 3.8934 1.8664 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 1.3317 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 1.1071 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 -0.1425 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 -0.3504 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 0.6916 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 1.9459 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 2.1634 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 3.4052 -0.3022 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 4.0507 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2029 5.3413 -0.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 5.8391 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 6.9753 -1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 4.9562 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 5.2044 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 6.5626 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 7.6652 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 8.9375 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3204 9.1302 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9920 8.0506 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 6.7646 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1742 5.7041 -1.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3465 5.9869 -2.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9359 4.6973 -3.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4065 3.6442 -2.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 10.4268 0.5449 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 3.4691 0.0309 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 6.1311 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 6.1213 -2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 6.9014 -2.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 7.6915 -2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6158 7.7038 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 6.9297 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 6.9476 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 5.7885 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 2.8089 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 1.1423 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 2.0288 -2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 0.3892 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 2.0558 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -0.9602 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -1.3307 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 0.5220 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 2.7571 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 4.4026 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 7.5194 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6930 10.1306 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8862 8.2100 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0771 6.4969 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0837 6.6252 -3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 5.5040 -3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 6.8942 -4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8299 8.3005 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 8.3224 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 7.8916 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 6.8425 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 4.8446 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 5.8937 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 5.8015 2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0491 4.7186 -3.8425 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03972919 $$$$ ZINC03972923 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 8.4051 0.0229 0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8306 -0.4909 2.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6726 -1.2487 2.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1444 -1.7270 3.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7753 -1.4360 4.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9436 -0.6707 4.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4636 -0.2033 3.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7244 0.6223 3.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2541 -1.9033 5.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -1.8077 5.9608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2590 -2.2168 7.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -2.0429 7.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3115 -2.3974 8.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 -1.3996 5.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -1.1030 5.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -0.2883 4.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 -0.1318 4.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1479 0.6328 3.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 1.2484 2.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 1.0919 2.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5526 0.3347 3.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5556 2.0010 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 2.6055 0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 3.3956 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3128 3.4368 -0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 -1.1226 4.9076 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9358 -2.8222 8.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 -4.2031 8.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -4.7969 9.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2734 -4.0179 10.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1334 -2.6429 10.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4703 -2.0426 9.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7097 -1.7977 11.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0020 -4.6691 11.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1045 -0.7094 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5991 0.1875 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9272 0.9624 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1839 -1.4697 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2429 -2.3217 3.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4385 -0.4451 5.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5892 -0.0350 3.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7064 1.3168 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7893 1.1820 4.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -1.4661 6.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5259 -0.6103 4.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 0.7541 3.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9146 1.5689 2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6006 0.2173 4.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1393 1.8297 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 3.2711 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6677 -4.8119 7.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 -5.8706 9.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3645 -0.9682 9.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7326 -1.5178 11.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1064 -0.8982 11.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7070 -2.3659 12.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0619 -4.7496 11.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8790 -4.0646 12.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5922 -5.6643 11.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6838 4.0536 -1.3600 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03972923 $$$$ ZINC03972925 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 11.8959 -2.9389 2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9897 -1.8155 1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6716 -1.7923 2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8382 -0.7644 1.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3248 0.2497 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6562 0.2198 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4797 -0.8121 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9165 -0.8461 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5025 1.2703 0.5766 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2865 1.0084 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3199 1.8926 -0.2806 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1387 1.4543 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 2.2186 -1.0743 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9114 -0.0021 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8075 -0.7142 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 -0.0182 -1.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 -0.4555 -2.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5841 0.2005 -2.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1876 1.2947 -1.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 1.7330 -0.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 1.0849 -0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9689 1.9411 -2.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3173 3.0576 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 3.6437 -1.8406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 3.1554 -2.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 -0.5780 -0.0012 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5945 3.2662 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3399 4.0437 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6122 5.3973 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1377 5.9788 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3926 5.2073 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1270 3.8518 -1.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9662 5.8447 -2.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4336 7.4563 -0.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3884 -2.6684 3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3069 -3.8439 2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6476 -3.1168 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2958 -2.5789 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8110 -0.7451 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0399 1.0025 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5375 -0.3135 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2503 -1.8813 0.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0010 -0.3682 -0.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8511 -1.7927 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0656 -1.3055 -2.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0303 -0.1359 -3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 2.5837 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7597 1.4261 0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4225 2.7294 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5346 3.8136 -1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 3.5902 1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4141 6.0026 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3298 3.2490 -2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0548 5.8129 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6235 5.3008 -3.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6353 6.8814 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4555 7.6274 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3193 7.8345 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 7.9757 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1472 4.7082 -1.2144 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 8 43 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 34 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03972925 $$$$ ZINC03972955 -OEChem-08230709463D 63 65 0 0 0 0 0 0 0999 V2000 -6.1606 3.0733 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6122 2.1907 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7114 0.8002 -0.4510 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9726 0.2965 -1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8286 -0.2774 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6068 -0.0429 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7034 -1.3637 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6145 -2.2003 -0.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 -1.7210 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 -0.3931 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4097 0.4377 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2432 -2.6103 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9923 -2.0896 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1616 -2.9580 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0080 -4.1379 0.4485 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -2.4495 0.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 -3.2968 0.3108 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 -2.8070 0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8814 -3.6988 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6946 -5.0709 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 -5.9000 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0686 -5.3742 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2605 -4.0149 0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1759 -3.1750 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6329 -3.4617 0.4978 N 0 3 0 0 0 0 0 0 0 0 0 0 8.8034 -2.2660 0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5917 -4.2021 0.6241 O 0 5 0 0 0 0 0 0 0 0 0 0 8.5617 -6.5179 0.9108 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8008 -0.7239 -0.2946 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1974 0.0428 0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0912 -0.4288 1.7179 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1137 1.4570 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2110 2.0001 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0782 3.3219 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6973 4.1063 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 3.5728 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 2.2538 1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1869 2.7360 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8866 3.0048 -1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0868 4.1079 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5859 2.5279 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8862 2.2592 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5095 1.1123 -1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7641 -0.4852 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7669 -0.6522 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2916 -1.0932 0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0370 0.5043 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6344 -1.7326 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 -3.2250 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3898 -0.0204 0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3392 1.4632 0.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 -3.6792 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 -1.4967 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8641 -1.7462 0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6964 -5.4817 0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6451 -6.9612 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3270 -2.1148 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 -0.3288 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6906 1.3877 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1756 3.7442 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 5.1395 -0.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 4.1905 1.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9965 1.8385 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 28 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03972955 $$$$ ZINC03972981 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 1.4887 6.0478 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 5.3668 1.2072 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7895 5.5384 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8637 3.8858 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9827 3.4223 0.9352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7913 3.0760 0.9004 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9653 1.7176 0.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0682 0.9635 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 1.5707 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 2.8810 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7676 3.4415 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9051 2.7142 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8009 1.4186 0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 0.8384 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4506 -0.4346 0.9834 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 -1.1568 1.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 6.0550 2.0351 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5861 7.7143 2.2766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4272 8.2173 1.9193 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3679 9.4579 2.2494 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4753 9.8206 2.8326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2910 8.7211 2.8771 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5812 8.6445 3.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7723 8.8233 4.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 8.7410 5.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1263 8.4932 4.4962 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9396 8.3203 3.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6702 8.3953 2.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 11.1932 3.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3693 11.2861 4.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5632 12.4688 5.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1613 13.5538 4.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 14.7407 5.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9708 14.8616 6.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3619 13.7779 7.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1544 12.5654 6.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5470 11.4835 7.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 11.6121 8.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3692 12.8042 9.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9550 13.8738 8.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6125 5.6333 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3506 7.1190 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3719 5.8762 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1010 3.4338 1.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 -0.1085 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 3.4532 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 4.4534 -0.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8794 3.1621 -0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6928 0.8578 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4489 -2.1339 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3193 -0.6008 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1681 -1.2864 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9274 9.0220 5.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1921 8.8756 6.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1197 8.4341 4.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7873 8.1268 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 8.2599 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 11.3658 3.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2716 11.9441 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9517 10.5242 5.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 13.4825 3.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8233 15.5788 5.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1329 15.7900 7.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3834 10.5534 6.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6988 10.7779 9.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0571 12.8807 10.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 14.7917 9.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC03972981 $$$$ ZINC03972985 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 -11.9544 5.4229 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6594 6.0374 0.7576 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.0285 6.3401 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9865 7.2419 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0735 7.1323 -1.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1824 8.4409 0.4965 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.5888 9.5374 -0.2751 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6704 10.7155 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1435 10.9431 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0927 10.1616 2.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6015 10.3826 3.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1518 11.3701 4.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1953 12.1467 3.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6978 11.9413 2.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7229 12.7041 1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1638 13.7729 2.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7824 4.8150 -0.2488 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.4004 3.6186 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7104 3.6855 2.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2817 2.6390 2.8715 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6692 1.8504 2.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7250 2.4437 0.8009 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1989 1.9498 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8265 1.8079 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3117 1.3154 -1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1612 0.9755 -2.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5284 1.1211 -2.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0494 1.6073 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0247 0.5279 2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6219 0.7445 2.7233 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8161 -0.3385 3.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3308 -1.6177 3.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5357 -2.7055 3.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 -2.5399 3.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6631 -1.2534 3.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 -0.1371 3.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8974 1.1471 3.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 1.3042 3.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 0.2071 4.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 -1.0527 4.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7179 4.5517 1.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4826 6.1590 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5854 5.1202 0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0419 8.5447 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1244 11.5289 -0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6634 9.3876 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7867 9.7802 3.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7637 11.5342 5.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6199 12.9145 4.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4709 13.3727 3.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3489 14.4825 2.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0080 14.2787 2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1622 2.0781 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2443 1.2003 -1.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7561 0.5951 -3.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1896 0.8548 -3.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1173 1.7205 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0785 -0.1272 1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5487 0.0652 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2541 1.6421 2.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3639 -1.7767 2.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9615 -3.6980 3.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6256 -3.3970 4.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4967 2.0065 3.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1562 2.2936 3.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 0.3586 4.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6931 -1.8938 4.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 17 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC03972985 $$$$ ZINC03973027 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -9.6952 11.5057 5.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1896 11.3144 4.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5744 10.3902 3.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0213 10.2101 2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0980 10.9631 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7110 11.8977 2.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2563 12.0641 3.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5812 10.7765 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1928 9.7485 -0.4432 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.7090 8.6080 0.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1919 7.5893 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1454 7.6599 -1.7142 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6715 6.3626 0.1996 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2169 6.6525 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8284 5.3967 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4327 5.5503 -0.8404 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8998 4.2778 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3411 4.0601 1.4729 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7371 3.0468 1.9829 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8742 2.5646 1.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9481 3.3291 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2031 3.1722 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8284 3.3642 -1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0965 3.2030 -2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7334 2.8627 -3.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1034 2.6764 -3.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8397 2.8303 -2.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9679 1.3813 1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 1.8382 1.9311 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6971 0.9176 2.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8881 -0.4243 1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 -1.3523 2.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7046 -0.9621 2.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 0.3968 3.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 1.3508 2.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2344 2.7079 3.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 3.0900 3.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0522 2.1525 3.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2487 0.8284 3.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9250 12.2769 5.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5252 11.8099 6.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2778 10.5689 5.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7421 9.8087 3.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5398 9.4888 1.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5411 12.4864 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7315 12.7840 4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2583 11.4955 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7462 8.5515 1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2830 5.1068 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4520 4.5094 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5744 5.8859 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3310 3.6350 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0262 3.3475 -2.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 2.7419 -4.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5982 2.4107 -4.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9097 2.6843 -2.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7773 0.8858 0.4040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4460 0.6809 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5596 2.7817 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 -0.7594 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0678 -2.3989 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9436 -1.6967 3.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9928 3.4454 2.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 4.1349 3.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 2.4815 4.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 0.1130 3.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 3 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03973027 $$$$ ZINC03973044 -OEChem-08230709463D 63 67 0 1 0 0 0 0 0999 V2000 6.0905 6.6409 1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 7.3267 0.2826 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8607 6.5763 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 8.0652 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5414 9.2634 0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 7.3942 0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 8.0807 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 7.4210 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 6.0277 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 5.2160 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 3.9305 0.6148 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 3.3924 1.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 2.0647 1.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8090 1.5715 2.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8973 2.3660 3.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9919 3.6550 2.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9727 4.1995 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0362 5.5263 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2217 8.4973 -0.0212 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5786 7.3793 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5259 6.0725 -0.0222 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7016 5.5729 -0.1616 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5701 6.5211 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8858 7.7077 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4154 8.9917 -0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9777 9.3344 -1.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4929 10.6017 -1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4600 11.5248 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9055 11.1844 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3833 9.9206 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0514 6.3444 -0.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3220 6.1751 -2.0162 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6331 5.9934 -2.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6823 5.9787 -1.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9769 5.7941 -1.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2306 5.6344 -3.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1890 5.6536 -4.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8914 5.8326 -3.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2795 5.9360 1.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0406 6.1068 1.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1048 7.3914 2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 6.4361 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 7.8928 -0.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8739 5.6216 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0084 3.3201 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 1.4378 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7598 0.5503 2.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6789 1.9516 3.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8430 4.2581 2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 6.1519 1.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0084 8.6122 -2.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9266 10.8703 -2.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8677 12.5136 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8812 11.9074 1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9500 9.6554 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5790 7.2244 -0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3939 5.4627 -0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5906 6.1891 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4853 6.1079 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7927 5.7785 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2444 5.4939 -3.6904 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3905 5.5283 -5.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0785 5.8479 -4.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC03973044 $$$$ ZINC03973050 -OEChem-08230709463D 63 67 0 1 0 0 0 0 0999 V2000 6.3678 7.1926 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8751 7.3267 0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7394 6.3349 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 8.0652 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5414 9.2634 0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4089 7.3942 0.1032 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1877 8.0807 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0716 7.4210 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 6.0273 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 5.2146 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 3.9288 0.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 3.3913 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8058 2.0632 1.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8096 1.5706 2.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 2.3660 3.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9904 3.6554 2.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 4.1993 1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 5.5265 1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 8.2454 1.2540 S 0 0 0 0 0 0 0 0 0 0 0 0 8.4462 7.1159 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4656 5.9523 0.5877 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6114 5.3932 0.7488 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3877 6.1583 1.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6759 7.2878 1.7695 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1152 8.3892 2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1475 9.1863 2.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5738 10.2741 2.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9817 10.5621 3.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9571 9.7665 4.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5224 8.6811 3.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8074 5.8590 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7262 6.3709 0.8505 N 0 0 0 0 0 0 0 0 0 0 0 0 14.1047 6.2108 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6063 5.5714 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9696 5.4105 2.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8355 5.8943 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3397 6.5359 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9773 6.6956 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 6.6585 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6331 6.6394 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5034 8.1844 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4249 6.4361 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 7.8930 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 5.6198 -0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 3.3177 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0320 1.4355 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 0.5491 2.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 1.9520 3.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8403 4.2592 2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 6.1528 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6137 8.9588 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3739 10.8972 2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3200 11.4102 4.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4966 9.9938 5.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7219 8.0602 4.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0203 6.3394 2.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9377 4.7813 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3772 6.8211 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9309 5.1973 2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3602 4.9099 3.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9014 5.7705 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0187 6.9123 -0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5907 7.1971 -0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 3 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 24 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC03973050 $$$$ ZINC03973283 -OEChem-08230709463D 73 78 0 0 0 0 0 0 0999 V2000 4.8182 9.3413 -7.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 8.9161 -6.0732 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0669 7.4907 -5.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1898 7.0608 -4.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 7.1814 -4.9902 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 6.8363 -4.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3155 6.3899 -2.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3994 6.0366 -1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0349 6.1291 -2.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 6.5743 -3.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5477 6.9298 -4.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 6.5549 -3.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 6.1010 -2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0836 5.8454 -1.3498 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 5.3506 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 3.8437 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 3.1657 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1741 1.7834 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 1.7536 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 3.1410 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 1.0598 0.0191 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 -0.3662 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 5.9208 -1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5336 6.1780 -2.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7695 6.9438 -4.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 6.2098 -5.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6391 6.5720 -6.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4736 7.6726 -6.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4560 8.4088 -5.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6099 8.0495 -4.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3087 8.0302 -7.5083 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2758 7.2296 -8.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6448 9.8557 -5.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5962 9.5856 -4.5870 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1573 10.7556 -4.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1896 11.0702 -3.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5270 12.3884 -3.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8474 13.4027 -3.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8245 13.1052 -4.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 11.7850 -4.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5417 11.1853 -5.6154 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 9.4941 -6.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1183 10.2739 -7.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6775 8.5725 -7.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1146 7.3152 -5.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7979 6.9120 -6.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3964 7.6991 -3.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4085 6.0243 -4.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3716 6.3202 -2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7382 5.6917 -0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2221 7.2763 -5.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9541 5.7020 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8257 5.7211 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 3.7171 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 1.2562 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 3.6709 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -0.6908 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7590 -0.7005 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3015 -0.7950 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1343 5.3566 -5.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6555 6.0024 -7.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1066 9.2636 -5.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5965 8.6226 -3.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5406 6.2020 -8.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9886 7.6230 -9.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2731 7.2532 -9.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7220 10.2834 -2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3259 12.6332 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1200 14.4327 -3.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2993 13.9006 -5.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8273 5.4693 -0.3595 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 14 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 25 2 0 0 0 0 24 73 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 42 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 39 40 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 42 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03973283 $$$$ ZINC03973409 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 1.0146 0.4592 6.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 0.0070 5.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 0.2138 4.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -1.3773 5.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 -1.8174 4.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 -3.1217 4.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -3.5714 3.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 -2.7150 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 -1.4076 2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -0.9622 3.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -3.1952 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 -2.3444 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 -2.7825 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -4.1286 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 -4.6607 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5136 -5.9215 -2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 -6.6891 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 -6.2042 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 -4.9070 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 -4.4051 1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 -1.9221 -2.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -2.4244 -3.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 -0.5808 -2.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 0.2332 -3.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 1.5286 -3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9385 2.1360 -1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 3.4733 -1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 3.6011 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 2.3539 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 1.4719 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 2.0075 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 1.9721 2.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 1.7840 3.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 1.5275 4.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 1.3408 5.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 1.4002 6.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 1.6519 5.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4595 1.8429 4.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 1.2121 7.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 1.0739 8.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 -0.0640 7.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 1.5335 6.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 0.2302 7.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 0.5933 4.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -0.1083 3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 1.2697 4.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 -0.3725 4.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -3.7843 5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 -4.5858 3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -0.7435 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 0.0516 3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 -1.3577 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 -4.0746 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1179 -6.3302 -2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 -7.6851 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 -6.8126 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 -0.1791 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 2.1560 -4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 4.2773 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 4.5241 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 1.0310 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 2.7605 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 1.4772 3.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 1.1448 6.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 1.6982 6.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4239 2.0386 4.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 1.9349 8.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 1.0177 9.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 0.1637 7.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > ZINC03973409 $$$$ ZINC03974798 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -0.9320 -1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -1.5886 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 -1.8395 -2.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 -2.5128 -3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6881 -2.9317 -1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2340 -2.6777 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0379 -2.0021 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9637 -3.0864 0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -2.7913 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3741 -3.3166 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 -4.6001 3.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0796 -5.0838 4.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0946 -4.2801 4.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2492 -2.9945 4.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3891 -2.5129 3.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 -2.7834 -4.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6012 -3.4430 -4.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6642 -3.4789 -6.4329 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1261 -2.6187 -6.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -2.3908 -5.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -2.2846 -7.9345 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 -2.6459 -9.1986 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6810 -3.6044 -9.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1169 -2.7536 -10.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 -3.8947 -9.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4628 -5.1638 -10.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6110 -6.2126 -10.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4680 -5.9893 -9.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 -4.7139 -8.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0444 -3.6696 -9.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6259 -7.0184 -9.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1795 -1.5864 -9.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3397 -0.6278 -8.8517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -0.1107 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -1.6641 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1528 -1.5131 -3.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6214 -3.4542 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 -1.8014 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3306 -1.7122 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4610 -3.2653 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4203 -5.2265 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9590 -6.0882 4.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7670 -4.6566 5.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0421 -2.3667 4.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5099 -1.5085 2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3024 -3.8349 -3.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -1.8114 -7.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 -1.8240 -10.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 -2.9348 -11.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3504 -5.3362 -11.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8324 -7.2046 -10.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2975 -4.5376 -8.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 -2.6766 -8.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 -7.1458 -9.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8970 -1.7075 -10.6976 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 39 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03974798 $$$$ ZINC03974803 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -0.9320 -1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -1.5886 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 -1.8395 -2.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 -2.5128 -3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6881 -2.9317 -1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2340 -2.6777 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0379 -2.0021 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9637 -3.0864 0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -2.7913 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3741 -3.3166 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 -4.6001 3.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0796 -5.0838 4.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0946 -4.2801 4.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2492 -2.9945 4.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3891 -2.5129 3.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 -2.7834 -4.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6012 -3.4430 -4.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6642 -3.4789 -6.4329 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1261 -2.6187 -6.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -2.3908 -5.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -2.2846 -7.9345 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 -2.6459 -9.1986 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2561 -2.5753 -9.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7117 -1.6893 -10.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1940 -0.2957 -9.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 0.5580 -9.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8456 1.8341 -8.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0796 2.2624 -9.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8686 1.4059 -10.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4240 0.1290 -10.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5145 3.5192 -9.1394 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 -4.0575 -9.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0662 -4.6962 -8.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -0.1107 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -1.6641 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1528 -1.5131 -3.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6214 -3.4542 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 -1.8014 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3306 -1.7122 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4610 -3.2653 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4203 -5.2265 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9590 -6.0882 4.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7670 -4.6566 5.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0421 -2.3667 4.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5099 -1.5085 2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3024 -3.8349 -3.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -1.8114 -7.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1222 -2.0112 -11.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 -1.6939 -10.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4408 0.2255 -8.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2296 2.4989 -8.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8298 1.7369 -10.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0379 -0.5382 -11.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2572 4.1799 -9.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2777 -4.6053 -10.6972 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 39 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03974803 $$$$ ZINC03974810 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -1.9434 -2.9552 -4.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4948 -2.0927 -3.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9549 -0.8688 -4.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -0.5073 -5.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3169 -1.3676 -6.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8520 -2.5937 -6.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 0.8272 -5.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 0.6805 -6.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -0.1041 -6.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 1.9839 -6.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 2.5590 -6.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 0.3277 -4.9143 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 -0.3492 -4.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -0.7531 -3.8736 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -1.3980 -4.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 -1.6398 -5.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 -0.9074 -6.2787 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7425 -1.8440 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9469 -2.5178 -3.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6862 -2.9312 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -2.6781 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -2.0024 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 -3.0882 0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1894 -3.7727 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8592 -4.1477 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7552 -3.2774 1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3656 -3.6192 3.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0883 -4.8360 3.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1966 -5.7087 3.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5819 -5.3645 1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 -3.9113 -4.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5665 -2.3750 -2.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6048 -0.1948 -3.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2496 -1.0833 -7.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2028 -3.2674 -7.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 1.5483 -5.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 1.1758 -6.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 0.5680 -4.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -2.1376 -5.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3014 -2.7167 -4.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6197 -3.4534 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 -1.8030 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 -4.6748 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8484 -3.1214 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9753 -2.3287 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0620 -2.9372 3.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5680 -5.1046 4.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9799 -6.6593 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 -6.0464 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 2.5058 -7.8457 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 10 66 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03974810 $$$$ ZINC03974813 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -1.2190 1.7506 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8402 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 3.1328 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 3.9366 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 4.2049 -1.4458 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9279 3.2620 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 4.8671 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 5.9621 -1.9500 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8960 5.0854 -2.0872 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7459 5.0678 -3.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 5.7708 -4.2241 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9197 5.6260 -5.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7694 4.7267 -6.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 4.0822 -4.6825 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0045 6.4289 -6.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 6.2692 -7.7686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 7.0172 -8.5453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 7.9304 -7.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7322 8.0952 -6.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8764 7.3443 -5.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 7.5003 -4.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 8.4532 -3.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 8.4885 -2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4306 7.6531 -1.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2997 7.6817 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4044 8.5535 0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6363 9.3929 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7630 9.3602 -1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 8.6651 -8.7218 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 8.4457 -10.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 9.3417 -10.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 8.8979 -11.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7330 9.7218 -11.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3573 10.9854 -12.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 11.4271 -11.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1481 10.6054 -11.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 1.1980 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.2560 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.9201 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1802 3.6600 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.8845 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2233 3.3553 0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3524 5.6806 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9002 4.4742 -7.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6587 5.5602 -8.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 6.8925 -9.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 8.8061 -6.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 9.4400 -4.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8151 8.1679 -4.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1332 6.9752 -2.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8996 7.0257 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3049 8.5785 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 10.0740 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1629 10.0161 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5230 8.6719 -10.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7632 7.4041 -10.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1072 7.9090 -10.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7429 9.3768 -11.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0736 11.6277 -12.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7712 12.4144 -12.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 10.9505 -11.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 4.2404 -0.9191 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 2 3 2 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 10 66 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03974813 $$$$ ZINC03974819 -OEChem-08230709463D 70 75 0 1 0 0 0 0 0999 V2000 6.9538 -7.3219 5.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9646 -7.8373 4.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7493 -7.2934 3.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5234 -6.2344 2.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5164 -5.7228 3.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7280 -6.2629 4.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2889 -5.6418 1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3279 -4.5887 1.5814 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0010 -3.9444 0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5955 -4.3211 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2675 -3.6712 -1.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 -2.6337 -1.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -2.2546 -0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0791 -2.9084 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8323 -1.2435 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3170 -0.8620 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 0.2793 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0159 0.0213 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 1.0682 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4305 2.3732 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 2.6312 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7903 1.5842 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9836 -1.9329 -3.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 -2.2032 -4.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8290 -1.1064 -5.4758 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6776 -0.3973 -4.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0056 -1.0302 -3.1955 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 0.5621 -4.5131 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 1.2170 -5.8181 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9875 0.5655 -6.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 1.4966 -6.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6229 0.1926 -6.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9396 -0.3679 -7.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -1.5501 -7.2901 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9253 -2.1354 -7.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7221 -1.7851 -5.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1124 -0.7066 -5.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0930 -0.6722 -3.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -1.6929 -3.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 -2.7617 -3.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2905 -2.8133 -5.1948 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 2.5159 -5.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9279 2.8594 -4.8009 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1216 -7.7463 6.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3598 -8.6646 4.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9764 -7.6961 2.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1241 -4.8983 3.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5006 -5.8600 5.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9152 -6.4143 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2261 -5.2440 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3163 -5.1252 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7310 -3.9669 -2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 -2.6148 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 -0.5483 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 -1.7103 1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3299 -0.9982 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 0.8667 -0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1242 3.1912 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2471 3.6507 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 1.7858 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4751 -2.8912 -4.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 0.8002 -3.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3398 2.0317 -5.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0233 2.1037 -7.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7101 0.0521 -8.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 0.1561 -3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6390 -1.6679 -2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6971 -3.5613 -3.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 -3.6494 -5.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 3.2913 -6.8960 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 42 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 37 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 42 43 2 0 0 0 0 42 70 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03974819 $$$$ ZINC03974824 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 11.0883 -4.8360 3.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1966 -5.7087 3.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5819 -5.3645 1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8592 -4.1477 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7552 -3.2774 1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3656 -3.6192 3.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1894 -3.7727 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 -3.0882 0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -2.6781 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6862 -2.9312 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9469 -2.5178 -3.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7425 -1.8440 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -2.0024 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -1.3980 -4.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 -1.6398 -5.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 -0.9074 -6.2787 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 -0.3492 -4.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -0.7531 -3.8736 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 0.3277 -4.9143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 0.6805 -6.1888 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4289 -0.1041 -6.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 0.8272 -5.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -0.5073 -5.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -1.3669 -6.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8511 -2.5931 -6.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9429 -2.9573 -4.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4927 -2.0906 -3.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 -0.8677 -4.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4733 -4.1607 -4.5685 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8036 1.9839 -6.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 2.5590 -6.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5680 -5.1046 4.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9799 -6.6593 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 -6.0464 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9752 -2.3287 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0620 -2.9372 3.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 -4.6748 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8484 -3.1214 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6197 -3.4534 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3014 -2.7167 -4.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 -1.8030 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -2.1376 -5.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 0.5680 -4.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 1.5483 -5.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7330 1.1758 -6.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 -1.0811 -7.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2005 -3.2662 -7.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 -2.3719 -2.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6038 -0.1927 -3.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4294 -4.1426 -4.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 2.5058 -7.8457 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 39 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03974824 $$$$ ZINC03974827 -OEChem-08230709463D 67 71 0 1 0 0 0 0 0999 V2000 11.0883 -4.8360 3.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1966 -5.7087 3.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5819 -5.3645 1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8592 -4.1477 1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7552 -3.2774 1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3656 -3.6192 3.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1894 -3.7727 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 -3.0882 0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2333 -2.6781 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6862 -2.9312 -1.9846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9469 -2.5178 -3.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7425 -1.8440 -2.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 -1.5891 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0384 -2.0024 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -1.3980 -4.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3882 -1.6398 -5.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0688 -0.9074 -6.2787 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 -0.3492 -4.9033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -0.7531 -3.8736 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8646 0.3277 -4.9143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2343 0.6805 -6.1888 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0049 0.9245 -6.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 1.8910 -5.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1507 3.0900 -5.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4059 3.3591 -4.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 4.4544 -3.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 5.2909 -4.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4130 5.0218 -6.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6514 3.9221 -6.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 6.3718 -4.5697 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4206 -0.4861 -6.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3722 -1.5075 -6.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5680 -5.1046 4.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9799 -6.6593 3.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8852 -6.0464 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9752 -2.3287 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0620 -2.9372 3.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9793 -4.6748 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8484 -3.1214 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6197 -3.4534 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3014 -2.7167 -4.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 -1.8030 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2869 -2.1376 -5.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 0.5680 -4.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 2.0989 -6.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 1.6783 -5.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0100 2.7101 -3.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 4.6617 -2.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8041 5.6713 -7.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 3.7120 -7.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 7.1778 -4.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 -0.3906 -7.8453 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 39 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03974827 $$$$ ZINC03975124 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 -10.8443 -5.3937 2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3285 -5.5958 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7507 -5.1646 0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4014 -5.2774 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7754 -4.8772 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4050 -4.9911 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 -5.5066 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2810 -5.9126 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6509 -5.7930 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -5.6225 0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 -6.7839 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -6.4350 0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -5.1553 0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 -4.6061 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 -2.8821 0.1500 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 -2.2142 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 -0.7097 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 -0.1482 -0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 0.0122 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 1.4111 -0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.1048 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 1.4353 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 1.5716 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 2.3471 2.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 2.4582 2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 1.8201 2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5939 1.0478 1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 0.8957 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 0.1227 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 -0.0131 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 0.6523 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 0.4949 -2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -0.2668 -3.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -0.9009 -3.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -0.7886 -2.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -8.1620 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 -8.4098 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 -9.6991 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0252 -10.7439 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -10.5045 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 -9.2207 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2625 -5.9768 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2851 -5.7226 2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0652 -4.3376 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1076 -6.6519 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9103 -5.0127 2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3601 -4.4762 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 -4.6796 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6974 -6.3182 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1387 -6.1051 2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -2.5948 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -2.5195 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -0.4369 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 3.1737 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 2.8514 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 3.0555 3.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0347 1.9354 3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5564 0.5636 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8733 -0.3706 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 0.9762 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 -0.3830 -4.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -1.4961 -4.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 -1.2899 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 -7.5945 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 -9.8928 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4079 -11.7508 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -11.3244 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 -9.0352 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 31 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > ZINC03975124 $$$$ ZINC03975307 -OEChem-08230709463D 60 63 0 1 0 0 0 0 0999 V2000 14.3790 2.4785 4.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1658 3.2370 5.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8946 4.6111 5.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 13.6789 5.4126 6.4355 C 0 0 2 0 0 0 0 0 0 0 0 0 13.2464 4.7981 7.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7205 6.5561 6.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3683 5.9909 5.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4223 5.7993 6.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1820 5.2813 6.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8861 4.9533 5.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8391 5.1411 4.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0761 5.6643 4.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 4.4436 4.7846 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4319 4.1288 3.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 3.5711 3.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 3.1715 1.5058 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9717 2.6833 1.4596 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3859 3.4965 1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 1.4809 2.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 1.1867 2.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 1.5487 3.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5280 1.3343 4.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 0.7630 3.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 0.3913 1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 0.5995 1.7325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 0.0741 0.2085 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8536 1.5238 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 2.5284 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9927 3.6076 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6983 3.6950 -2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 2.6899 -2.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5509 1.6220 -1.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9933 5.9812 6.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9958 5.8013 6.2543 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4807 2.5527 3.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2223 2.9121 3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5860 1.4303 4.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0642 3.1628 6.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3225 2.8034 6.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1109 7.1178 5.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6254 7.2178 6.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6532 6.0545 7.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4433 5.1322 7.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6127 4.8823 3.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8170 5.8142 3.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1556 3.3838 3.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5377 5.0308 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2926 4.3161 3.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 2.6691 3.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3451 1.6456 3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2354 0.6169 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 1.9949 4.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1299 1.6143 5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 0.6081 3.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4328 -0.0588 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5694 4.3965 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 4.5410 -2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7144 2.7448 -3.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9788 0.8350 -2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0505 6.6876 8.0445 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 33 1 0 0 0 0 6 7 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03975307 $$$$ ZINC03975509 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -6.8591 6.8671 -3.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5100 7.1218 -1.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1653 5.9956 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0299 4.9313 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7177 3.8993 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5349 3.9241 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6589 4.9794 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9676 6.0249 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1033 7.0753 -0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8287 6.8505 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 7.7634 -0.5762 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 7.3618 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 8.1525 -0.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 5.9129 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 5.2347 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2447 3.7973 -1.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 3.1967 -1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4789 1.8482 -2.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 1.0808 -2.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 1.6600 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 3.0155 -1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 3.5852 -1.0394 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2265 2.7272 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4255 3.5296 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 4.7147 -0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 5.2904 -0.7912 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0621 9.1276 -0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 9.9209 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 11.2653 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 11.8221 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2647 11.0350 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0087 9.6882 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6653 8.8297 2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1446 8.7344 2.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2282 5.9265 -3.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1085 7.6816 -3.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7771 6.8117 -3.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5920 7.1771 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1410 8.0624 -1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9547 4.9055 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4004 3.0707 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2976 3.1152 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 4.9975 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 5.7529 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 3.7902 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 1.3862 -2.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3682 0.0237 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 1.0549 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0306 1.9416 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4239 2.2780 -1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4308 9.4868 -2.4809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8961 11.8827 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7898 12.8738 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 11.4725 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 9.2746 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0806 7.8317 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8962 8.1135 3.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7248 8.2896 1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7293 9.7325 2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6152 2.9278 -0.3546 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03975509 $$$$ ZINC03975513 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -1.5230 1.8152 1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0958 1.2964 1.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 1.0942 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5239 -0.1495 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 -0.3356 -1.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7161 0.7228 -2.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 1.9716 -1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 2.1668 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1835 3.4032 0.3204 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3148 4.0660 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 5.3577 0.8478 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 5.8731 0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 7.0089 1.2633 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 5.0121 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1682 5.2827 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 6.6468 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9669 7.7435 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4306 9.0207 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5756 9.2254 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2658 8.1523 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8131 6.8604 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 5.8061 1.8522 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6555 6.1008 2.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2663 4.8164 3.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7538 3.7573 2.8441 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9591 3.5173 -0.0196 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4310 6.1281 1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 6.1052 2.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 6.8661 3.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7204 7.6510 2.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 7.6760 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 6.9207 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1656 6.9530 -1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 5.7873 -1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9870 1.9614 2.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 2.7638 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 1.0898 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1213 0.3477 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4825 2.0218 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0500 -0.9797 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -1.3114 -1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1696 0.5704 -3.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2210 2.7966 -2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8657 4.4943 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0736 7.5888 -0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8988 9.8665 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9309 10.2304 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1574 8.3212 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3771 6.6283 1.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3832 6.7272 3.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5778 5.4931 3.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 6.8487 4.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 8.2458 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8730 8.2901 0.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 7.8944 -1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2502 6.8653 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 5.8106 -2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 4.8459 -1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 5.8749 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3797 4.8490 3.8677 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 26 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03975513 $$$$ ZINC03975672 -OEChem-08230709463D 69 72 0 0 0 0 0 0 0999 V2000 4.3053 -1.4074 -3.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5085 -0.1412 -4.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 -0.1323 -5.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 -0.1159 -3.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2938 -1.1000 -3.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 -1.0736 -2.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0578 -0.0694 -1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 0.9149 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0529 0.8915 -2.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3441 1.0721 -3.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 2.3318 -4.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6531 3.4459 -3.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8776 3.2993 -3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3320 2.0338 -2.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5644 0.9232 -3.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6311 4.3933 -2.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1006 5.6643 -3.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0817 6.7676 -2.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2916 6.6238 -3.5892 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2756 7.5313 -3.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2271 7.2815 -2.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2283 8.2026 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2836 9.3841 -2.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3264 9.6287 -3.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3329 8.7017 -4.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1482 9.0036 -5.3272 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.3489 10.3699 -2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1968 11.6030 -2.9847 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9208 12.0856 -3.3039 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7802 13.3115 -3.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7605 13.9984 -4.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4316 13.8215 -4.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2912 13.0454 -3.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0524 13.5623 -4.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9383 14.7641 -4.8083 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9872 15.5263 -5.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2633 15.0905 -4.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1706 6.1312 -1.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1783 5.9404 -0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 -2.2849 -3.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2153 -1.4256 -4.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 -1.4137 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5731 0.7697 -5.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 -0.1506 -6.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5364 -1.0098 -5.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4480 -1.8869 -4.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6123 -1.8399 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 -0.0514 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7443 1.7019 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 1.6605 -2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 2.4451 -4.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2970 4.4301 -4.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2851 1.9170 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9176 -0.0622 -2.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9505 5.6867 -4.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1470 5.8255 -2.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 7.7414 -3.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3004 6.6895 -1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9666 8.0095 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3665 10.5408 -4.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2561 10.0665 -2.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1386 11.5375 -3.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 12.0582 -3.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1656 12.9721 -4.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8470 16.5047 -5.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1182 15.7201 -4.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1257 6.7482 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0174 4.9862 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1605 5.9412 -1.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 27 28 2 3 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > ZINC03975672 $$$$ ZINC03975996 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 -0.2175 0.2327 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8902 0.9996 1.5016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 1.2837 1.1498 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9902 1.9656 2.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 2.3506 3.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1955 3.0514 4.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5280 3.3595 3.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0819 2.9720 2.7092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 2.2809 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8673 1.9061 0.5945 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2332 2.2617 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6660 1.7670 -0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7736 1.0914 -1.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1705 0.6328 -3.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4607 0.8563 -3.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3616 1.5349 -2.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9691 1.9964 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8990 2.7021 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6366 3.2619 0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 3.4651 5.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 3.8528 6.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6907 3.4021 6.5286 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5233 3.9045 7.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 4.7498 8.2417 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9107 3.4325 7.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8420 3.8627 8.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0314 3.1567 8.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3718 3.1506 8.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7094 3.9728 9.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9741 3.9329 10.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9348 3.0831 9.7888 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6381 2.2684 8.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3464 2.2845 8.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0043 1.4553 7.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7566 1.4717 6.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7544 2.3087 7.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4672 2.5072 6.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7512 -0.7017 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8165 0.0159 0.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 0.8374 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8693 0.3948 2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3565 1.9339 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3977 2.1101 3.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 3.9014 4.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1119 3.2107 2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 1.8066 1.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3379 3.3459 0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7640 0.9168 -1.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4689 0.1015 -3.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7629 0.4989 -4.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3681 1.7093 -3.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5291 3.4457 5.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 2.7286 5.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6978 4.6031 9.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9727 4.6370 10.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2327 4.5689 11.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9294 3.0686 10.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3934 1.6136 8.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7496 0.7955 6.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5300 0.8228 5.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 3 0 0 0 0 20 21 2 3 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 37 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 M END > ZINC03975996 $$$$ ZINC03976152 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 -8.4066 15.9701 -0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3986 14.5534 -1.1602 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5810 13.9533 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2669 13.7770 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1447 14.3493 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0241 13.5861 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0141 12.2319 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1432 11.6619 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2614 12.4313 -1.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8203 11.4132 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 10.0675 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7279 9.2362 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 9.7555 -0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8400 7.8978 0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 7.0961 0.1222 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7991 5.8049 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5941 4.9640 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 3.5108 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 2.8740 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 1.5158 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 0.7525 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3968 1.3397 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4889 2.7373 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 3.3786 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 4.7312 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6731 5.5349 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 6.8821 -0.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1982 9.4705 -0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5206 8.5439 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6824 8.1573 -1.7845 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8924 7.9978 -1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8560 8.4353 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1359 7.9251 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4645 6.9734 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5149 6.5310 -2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2301 7.0371 -2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0385 6.4806 -3.1340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.0444 16.5681 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4229 16.2740 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7585 16.1221 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2384 13.5578 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1124 14.7111 -2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2718 13.1445 -2.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1532 15.3939 -0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1537 14.0310 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1382 10.6190 -1.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1344 11.9914 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8529 11.8839 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7161 7.4897 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7746 5.3505 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 3.4551 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9494 1.0254 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 -0.3218 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2913 0.7345 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6395 2.7897 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7828 5.1957 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 7.2026 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8434 9.7236 0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6005 9.1744 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8828 8.2659 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4674 6.5743 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7780 5.7880 -2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 26 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 M END > ZINC03976152 $$$$ ZINC03976196 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 4.0386 -10.3524 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9123 -9.5161 -0.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -8.1738 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3979 -7.6766 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 -6.2974 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5604 -5.4242 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 -5.9270 -0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 -7.3017 -0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8308 -7.7933 -1.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0205 -7.9685 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 -5.0779 -1.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 -3.6882 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9731 -5.7637 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9118 -6.5252 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1680 -4.4325 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4649 -3.9217 0.1792 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -2.6469 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5127 -1.7960 0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4749 -0.4186 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2893 0.1683 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1752 -0.6379 1.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 -2.2643 1.0981 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8086 -0.2518 1.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 -1.0491 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -0.4625 2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4761 0.9017 2.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1732 1.3642 2.2281 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6588 1.7546 2.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 3.1317 3.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5029 3.9445 3.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 3.3060 3.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 4.0440 4.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1342 3.4111 4.1919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2486 2.0385 3.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1710 1.2905 3.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 1.9088 3.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 1.2005 3.0939 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3234 5.3969 3.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 6.0679 4.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 -11.3969 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 -10.1909 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4441 -10.1072 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 -8.3535 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7293 -4.3575 -0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1722 -7.0079 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9819 -8.3660 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 -8.6653 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -3.1240 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 -3.3424 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 -3.5381 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4104 -3.8281 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6295 -2.2173 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3630 0.1784 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 1.2381 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7319 -2.1110 1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4005 -1.0528 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 3.5522 2.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8589 5.1089 4.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0048 3.9815 4.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2078 1.5597 4.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 0.2271 3.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1421 5.9768 3.3952 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 38 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 38 39 2 0 0 0 0 38 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03976196 $$$$ ZINC03976400 -OEChem-08230709463D 68 71 0 0 0 0 0 0 0999 V2000 -6.5883 4.0555 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9258 3.0763 1.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1693 1.7469 0.9923 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5222 1.3614 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2459 0.7108 1.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1145 0.8495 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3481 -0.4130 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 -1.3031 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0152 -0.9369 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7857 0.3323 1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8299 1.2178 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9029 -1.8837 0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -1.4294 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5093 -2.3802 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6369 -1.9727 0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 -3.7048 0.2954 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -4.6159 0.4045 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0904 -5.8890 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 -6.3541 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 -7.6680 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9357 -7.6522 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 -6.3451 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 -5.5707 -0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5893 -5.8592 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6296 -6.7608 -1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8476 -6.2998 -2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0374 -4.9474 -2.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0082 -4.0489 -2.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7871 -4.4964 -1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5717 -4.3759 -2.9673 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3748 -0.0537 0.3144 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 0.5208 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0850 -0.1678 2.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 1.9882 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 2.7709 0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 4.1403 0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 4.7373 1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 3.9668 2.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 2.5969 2.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4223 4.1056 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4071 5.0446 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6950 3.7139 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8191 3.4179 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0918 3.0262 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0714 2.2471 0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4640 0.6524 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6967 -0.1749 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3041 1.4198 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2525 0.4240 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3465 -0.6947 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4913 -2.2826 -0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 0.6172 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6532 2.1984 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 -2.9418 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6588 -4.0272 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8762 -6.6018 0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0326 -8.5418 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 -8.5132 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4814 -7.8162 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6540 -6.9954 -2.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 -2.9956 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9852 -3.7948 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 0.4865 -0.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 2.3057 -0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1948 4.7473 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 5.8094 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 4.4390 3.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6485 1.9966 3.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 2 0 0 0 0 12 54 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 M END > ZINC03976400 $$$$ ZINC03976401 -OEChem-08230709463D 61 63 0 0 0 0 0 0 0999 V2000 7.1626 -5.3104 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6988 -5.6686 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3142 -6.9799 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -6.8321 -0.0688 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5044 -5.0472 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 -4.7283 -0.0750 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3324 -4.1705 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -4.6485 -0.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -2.6741 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2296 -2.0416 -0.0206 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2123 -0.6817 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3767 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1772 2.0871 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3886 1.4073 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 0.0266 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1548 3.8489 0.0111 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 4.3101 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0356 5.8349 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 6.2239 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6418 7.7487 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1215 8.1377 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 9.6395 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2978 10.3339 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4072 11.7119 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4751 12.3947 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 11.6998 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3145 10.3223 1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1652 -8.2235 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4675 -8.6523 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3185 -9.8959 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6493 -10.3887 0.2683 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5061 -5.2187 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3087 -4.3623 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7317 -6.0912 0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0106 -2.3946 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 -2.3789 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9041 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3173 1.9586 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 -0.5021 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 3.9011 0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3828 3.9101 -0.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5453 6.2439 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 6.2349 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0056 5.8149 0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 5.8238 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 8.1577 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1681 8.1487 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 7.7286 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5952 7.7376 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2488 9.8001 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4434 12.2547 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5644 13.4710 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4826 12.2333 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2786 9.7794 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6309 -9.0232 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0998 -8.0179 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0018 -7.8526 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5329 -8.8579 1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7090 -10.4561 2.4763 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC03976401 $$$$ ZINC03976402 -OEChem-08230709463D 74 77 0 1 0 0 0 0 0999 V2000 1.4165 4.5904 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3507 3.5529 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 3.9209 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 2.3943 0.4018 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 1.3877 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 2.3017 0.5952 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 -0.0555 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1128 -0.7381 -0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2388 -0.6937 0.1973 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7635 -0.3364 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 -0.3769 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6798 -1.0999 -2.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -0.8064 -3.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 0.2041 -3.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 0.9237 -2.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 0.6330 -1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -2.1099 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1519 -2.7852 0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0412 -4.1423 1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 -4.8300 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -4.1601 1.9614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3997 -2.7999 1.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 -2.1152 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6533 -5.0350 2.6582 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0485 -6.7383 2.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1471 -7.6176 3.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6370 -9.0542 3.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7356 -9.9335 4.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2255 -11.3702 4.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3076 -12.2362 4.8623 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2069 -12.8811 4.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2025 -13.6717 4.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2926 -13.8254 5.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3899 -13.1851 6.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3975 -12.3903 6.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 5.2884 0.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 5.9622 -0.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2941 7.3505 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3837 8.0142 -1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9888 7.4361 -2.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 4.9913 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0067 5.3973 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2568 4.1331 1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -1.8919 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1159 -1.3684 -4.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 0.4317 -4.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2988 1.7132 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1229 1.1952 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1206 -4.6621 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 -5.8875 1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3185 -2.2782 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 -1.0578 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1732 -6.7561 3.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7775 -7.1176 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0223 -7.5998 2.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4180 -7.2383 4.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 -9.0720 4.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3660 -9.4335 2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6108 -9.9157 3.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0065 -9.5542 5.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3502 -11.3879 4.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9545 -11.7495 3.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1339 -12.7643 2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9076 -14.1723 3.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0682 -14.4460 6.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4601 -13.3054 7.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6922 -11.8900 6.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5783 5.1923 1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 5.8935 1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6707 6.0583 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 5.3570 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2934 7.2544 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6747 7.9557 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 9.2475 -1.8222 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 39 40 2 0 0 0 0 39 74 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC03976402 $$$$ ZINC03976410 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 -12.6158 0.6223 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5094 -0.8904 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0411 -1.3134 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9418 -2.7263 -0.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6971 -3.2677 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5312 -4.6362 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2714 -5.1905 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1567 -4.3730 -0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3299 -2.9961 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5937 -2.4515 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8098 -4.9592 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7320 -4.2056 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 -4.7988 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 -4.1050 -0.6749 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2362 -6.1115 -0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9676 -6.6998 -0.2727 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -7.9843 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -8.8784 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0511 -8.3894 -1.2056 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0991 -9.1936 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1084 -10.5349 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1835 -11.3834 -1.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1638 -12.6899 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0847 -13.1813 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -12.3815 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0182 -11.0403 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9428 -10.1949 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2039 -13.5117 -1.2628 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1251 -14.8567 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8984 -2.8621 -0.8218 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 -1.9011 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4421 -2.2056 0.7213 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 -0.4770 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4753 -0.1209 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7065 1.2104 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 2.1911 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9717 1.8447 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7345 0.5175 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6618 0.9237 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2129 0.8868 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0485 1.1341 -0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9123 -1.1549 -1.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0768 -1.4022 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6382 -1.0489 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4738 -0.8016 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3920 -5.2660 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1437 -6.2541 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4736 -2.3615 0.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7282 -1.3886 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6793 -5.9907 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0043 -6.6490 0.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 -8.3975 0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0517 -7.3614 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9270 -8.8042 -2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0228 -11.0119 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0889 -14.2100 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 -12.7749 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1059 -10.5665 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0567 -14.8534 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0169 -15.4035 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 -15.3391 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4874 -2.6222 -1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0595 -0.8857 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4724 1.4874 -2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 3.2317 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3888 2.6152 0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9666 0.2485 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 3 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 M END > ZINC03976410 $$$$ ZINC03976799 -OEChem-08230709463D 71 75 0 1 0 0 0 0 0999 V2000 11.5277 4.3657 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0104 4.2066 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3721 4.3974 -0.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8775 4.2407 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0869 5.3494 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5929 5.1494 -0.2699 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1205 5.6899 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0909 3.7468 -0.2962 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 3.3684 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9186 4.1909 -0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5098 1.9304 -0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3108 1.2957 -0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 2.0724 -0.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 3.2005 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 3.9278 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 3.5383 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 2.4195 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 1.6877 0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4368 4.2566 -0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 5.3946 -1.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8109 6.0618 -1.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6625 5.6091 -0.3970 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1506 1.2431 -0.4123 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0586 2.7766 -0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3403 3.0274 -0.5117 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.7813 1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5888 7.0753 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 7.8080 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9217 9.0592 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 9.6276 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6164 8.9482 2.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1630 7.6537 2.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 6.9223 3.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 5.6716 3.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 5.0969 2.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 3.8429 2.1967 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 3.1772 3.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6466 6.6374 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6213 7.3260 -1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2130 7.1127 0.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7627 8.4306 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3550 8.7927 2.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9825 4.2298 1.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9204 3.6181 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7613 5.3626 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6177 4.9543 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7768 3.2097 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7647 3.6497 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6057 5.3943 -0.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2734 0.2197 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8104 3.5018 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 4.8002 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 2.1240 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0399 0.8189 1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6881 6.0990 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2812 5.0758 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7755 7.3799 -1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 9.6199 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 10.6222 1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2875 9.4016 3.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 7.3520 4.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 5.1125 4.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2894 2.1875 3.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4848 3.7578 4.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8579 3.0786 3.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5457 8.4668 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9771 9.1417 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5720 8.7565 2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1407 8.0815 2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7743 9.7980 2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 7.1589 -1.8550 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 25 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 8 24 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 71 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 26 35 2 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 42 68 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03976799 $$$$ ZINC03976876 -OEChem-08230709463D 67 70 0 1 0 0 0 0 0999 V2000 2.1429 -14.8530 -5.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6318 -13.4370 -5.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 -13.0030 -4.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -11.7041 -4.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6949 -10.8391 -5.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6494 -11.2745 -6.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1214 -12.5721 -6.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1838 -9.4231 -5.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9929 -8.5834 -4.8065 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6645 -7.2662 -4.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -6.3957 -3.9726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -5.0587 -3.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0056 -4.5792 -4.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -5.4597 -5.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4167 -6.7941 -5.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3620 -3.1497 -4.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4624 -2.2946 -4.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 -2.5973 -3.9975 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6658 -1.7636 -3.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2376 -0.7510 -2.8372 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1346 -2.0892 -3.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8248 -1.0358 -2.5147 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2566 0.1189 -3.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 1.3104 -2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8223 2.4493 -3.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1121 2.4081 -4.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9754 1.2246 -5.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5482 0.0798 -4.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3409 1.1775 -6.8713 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5784 3.6544 -5.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0932 -1.2141 -0.8903 S 0 0 0 0 0 0 0 0 0 0 0 0 6.1817 -0.3614 -0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -2.6115 -0.6335 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6809 -0.5716 -0.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5610 -1.3632 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4529 -0.8590 0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4646 0.4369 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 1.2284 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6926 0.7243 0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5253 -15.4936 -5.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 -14.8847 -5.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0985 -15.2049 -4.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2913 -13.6787 -3.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -11.3651 -3.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0289 -10.5999 -7.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8701 -12.9111 -7.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 -9.3915 -5.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 -9.0709 -6.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2504 -6.7671 -3.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 -4.3826 -3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -5.0943 -6.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 -7.4746 -6.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3091 -2.8140 -4.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -3.4070 -4.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5524 -2.1545 -4.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 -3.0432 -2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 1.3449 -1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9297 3.3745 -2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4412 -0.8436 -5.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 4.1966 -5.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1213 4.2884 -4.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2354 3.3795 -6.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 -2.3755 -0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5778 -1.4773 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 0.8325 1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 2.2409 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5674 1.3429 0.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 3 0 0 0 16 53 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 31 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC03976876 $$$$ ZINC03976973 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -8.2008 1.2886 6.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0074 0.9471 5.7770 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4434 1.9191 5.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2819 1.6526 4.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 2.6362 3.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2919 3.9026 3.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4572 4.1677 4.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0293 3.1770 4.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 4.9589 2.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6969 4.6716 1.8395 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3350 3.3200 1.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2357 3.1499 0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9383 1.6809 0.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 0.8605 1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9345 1.2790 -0.2369 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6940 -0.0725 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -1.0573 -0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 -2.3268 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 -2.0105 -0.6948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 -0.6526 -0.5189 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 0.0657 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3144 0.0360 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8772 0.9787 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3414 0.9485 3.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 -0.0179 3.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6920 -0.9573 2.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2238 -0.9304 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5166 -2.9685 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -2.7643 -1.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5404 -3.6608 -1.9296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6063 -4.7668 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6332 -4.9786 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 -4.0872 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 -3.6715 -0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 -4.3603 -2.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9169 -5.6151 -2.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 -6.1862 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8205 -5.5063 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2695 -4.2529 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 -0.8752 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2101 -0.7308 -0.4736 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9951 2.1136 7.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9716 1.5879 5.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5460 0.4249 7.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8296 0.6733 4.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8026 2.4284 2.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9110 5.1466 4.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9325 3.3799 5.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0484 5.9719 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3581 3.6574 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 3.5752 -0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3779 1.9361 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 -0.4125 -1.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 1.0998 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 1.7364 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9970 1.6827 3.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -0.0387 4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4027 -1.7121 2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5688 -1.6641 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 -1.9041 -2.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 -3.5018 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4213 -5.4679 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6912 -5.8437 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 -4.2533 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8003 -3.9136 -2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7837 -6.1509 -3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0786 -7.1671 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 -5.9574 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4070 -3.7230 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 2 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 20 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 41 3 0 0 0 0 M END > ZINC03976973 $$$$ ZINC03977305 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -4.2672 -1.8000 3.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6030 -2.0628 2.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8371 -1.6964 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 -1.9377 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -2.5458 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9836 -2.9096 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 -2.6739 1.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4200 -3.0467 1.7842 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 -4.2787 2.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1697 -5.0756 2.3690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 -4.6194 2.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6434 -5.8629 3.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 -6.1285 3.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6209 -5.1741 3.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3793 -3.9476 3.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1026 -3.6456 2.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1791 -2.4456 2.1812 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 -2.1628 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 -0.5730 1.0273 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0079 0.1485 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0075 1.5506 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0213 2.0146 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 2.2872 0.6935 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 3.5907 0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2319 4.2567 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 3.5410 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5546 2.1602 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 1.4952 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9425 2.1890 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9195 3.5602 0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 4.2394 0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0820 4.2363 0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2895 3.4726 0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4662 4.3842 0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0996 4.9858 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1757 5.8262 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6252 6.0564 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9953 5.4503 2.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9157 4.6144 1.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8089 -0.8154 3.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 -1.8345 4.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5713 -2.5599 3.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5613 -1.2207 2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1117 -1.6503 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4650 -2.7323 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2601 -3.3805 -0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4191 -6.6107 3.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8305 -7.0911 4.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6079 -5.4048 4.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1705 -3.2151 3.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 -0.4566 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 0.1740 2.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 1.9147 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 5.3352 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6351 1.6147 -0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7878 0.4286 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8851 1.6621 0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6939 5.3060 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2574 2.7120 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3916 2.9914 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7513 4.8024 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6676 6.2999 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4682 6.7100 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3465 5.6302 3.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4236 4.1409 2.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03977305 $$$$ ZINC03977493 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 -6.5052 -0.4357 6.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0405 -0.7149 6.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9623 -1.8644 7.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2946 -1.0934 5.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -0.3307 5.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 -0.6750 3.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -1.7889 3.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0073 -2.5499 3.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6856 -2.2029 4.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 -2.1398 1.9614 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8270 -1.7610 1.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 -0.3590 1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7578 0.2628 1.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 0.2041 1.0285 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5385 1.5075 0.5207 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 2.0041 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 1.1070 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 1.6194 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 0.7762 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9455 -0.5794 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6571 -1.0922 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.2574 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 -1.4060 -0.9557 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2860 -0.8131 -1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3079 -1.8754 -1.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9321 -2.5582 -0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8653 -3.5366 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1829 -3.8246 -1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5619 -3.1369 -2.9389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6248 -2.1627 -2.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3596 -5.0488 -2.2726 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 -2.9838 0.7627 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 -2.6619 0.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -2.7732 -0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8562 -4.6956 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 -5.3848 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5884 -6.7265 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6253 -7.3815 1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 -6.6936 2.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8931 -5.3506 1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0447 -0.1619 7.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5609 0.3832 5.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9536 -1.3296 5.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5921 0.1790 7.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9188 -2.0633 7.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5018 -1.5906 8.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4107 -2.7582 7.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9176 0.5351 5.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 -0.0791 3.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3159 -3.4140 2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5249 -2.7965 5.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3407 -2.4499 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3279 -1.8044 2.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 -0.2931 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 3.0746 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 2.6740 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1751 1.1706 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4860 -2.1469 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 -0.6569 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2990 -0.0542 -1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5244 -0.3512 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6873 -2.3303 0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3496 -4.0731 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8092 -3.3616 -3.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1398 -1.6261 -3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8978 -4.8742 0.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 -7.2639 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5349 -8.4306 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5878 -7.2053 2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7935 -4.8131 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > ZINC03977493 $$$$ ZINC03977498 -OEChem-08230709463D 64 67 0 0 0 0 0 0 0999 V2000 -11.8230 14.1948 -2.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6274 14.8903 -1.9404 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4881 13.8850 -1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3714 14.5345 -1.1501 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2683 13.7771 -0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1478 14.3482 -0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0262 13.5848 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0162 12.2314 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1457 11.6625 -1.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2637 12.4337 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 11.4120 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 10.0666 -0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7289 9.2348 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 9.7541 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8410 7.8964 0.1204 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6921 7.0946 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8001 5.8034 0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5951 4.9624 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 3.5092 0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9391 2.8723 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9921 1.5141 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 0.7507 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 1.3379 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 2.7356 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 3.3771 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 4.7296 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 5.5335 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7971 6.8807 -0.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1994 9.4698 -0.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5225 8.5446 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6849 8.1591 -1.7877 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8950 7.9985 -1.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8576 8.4348 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1383 7.9253 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4668 6.9759 -1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5159 6.5346 -2.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2330 7.0401 -2.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5276 13.8030 -3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1585 13.3749 -1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6347 14.9110 -2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9228 15.2821 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2919 15.7101 -2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1927 13.4931 -2.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8236 13.0651 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1566 15.3925 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 14.0298 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1418 10.6197 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1373 11.9948 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8544 11.8825 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 7.4882 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7756 5.3489 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 3.4535 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 1.0236 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8952 -0.3236 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2904 0.7328 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6384 2.7881 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7817 5.1941 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7825 7.2023 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8441 9.7219 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6013 9.1728 0.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8852 8.2652 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4698 6.5772 -1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7786 5.7931 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4917 6.6948 -2.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 M END > ZINC03977498 $$$$ ZINC03977527 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 1.3717 13.8113 -3.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5631 12.9146 -3.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 11.4547 -3.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3120 10.6173 -3.9354 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1538 9.2822 -3.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 8.4124 -4.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 7.0577 -3.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 6.5569 -3.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7807 7.4369 -3.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 8.7903 -3.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6594 5.1121 -3.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 4.6592 -2.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 3.2189 -1.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 2.4244 -2.6765 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 2.7759 -0.9858 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2328 3.6905 -0.1236 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 3.2616 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4730 1.8336 1.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 1.1759 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9117 1.8684 1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 1.2047 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 -0.1537 2.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 -0.8826 2.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6932 -0.2525 1.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4963 -0.9685 1.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7119 -0.3244 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 1.1023 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9661 1.7202 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1101 0.9867 1.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0940 -0.3713 1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -1.0275 1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9609 5.5644 -1.5373 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 5.5088 -1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8957 4.6101 -2.2959 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2240 6.5402 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6335 7.6274 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 8.5893 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8052 8.4724 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 7.3944 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 6.4284 -1.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5154 13.5274 -4.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1202 13.6939 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6309 14.8513 -3.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4194 13.1985 -3.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 13.0320 -4.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3429 11.1709 -4.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 11.3374 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1323 8.7999 -4.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 6.3827 -4.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8422 7.0553 -2.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1401 9.4704 -3.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2461 4.4112 -3.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7118 1.8237 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 3.9590 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9340 2.9213 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 1.7435 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0136 -0.6410 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9591 -1.9341 2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 -2.0210 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0058 2.7713 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 1.4685 0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0265 -0.9154 1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9495 -2.0803 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 6.2322 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4422 7.7174 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9715 9.4332 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4218 9.2259 0.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4732 7.3091 -0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0781 5.5875 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 2 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 54 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 24 1 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > ZINC03977527 $$$$ ZINC03977548 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 17.7923 -3.9110 2.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3831 -4.3629 2.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3686 -3.4300 2.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0773 -3.8411 1.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7962 -5.1924 1.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8155 -6.1262 1.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1067 -5.7094 2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2145 -6.7234 2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5254 -5.5999 1.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5267 -4.5832 1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1904 -5.2190 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1020 -6.4245 0.8836 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0936 -4.4484 0.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8513 -5.0395 0.5821 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8190 -4.2947 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0060 -2.9251 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2719 -2.4972 -0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4451 -1.2161 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3636 -0.3503 -1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0994 -0.7684 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9184 -2.0520 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0430 0.0840 -0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4310 0.1926 -2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8836 -0.3840 -2.9835 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2097 1.0129 -2.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5728 1.1277 -3.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4324 1.8949 -3.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 2.5499 -2.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 2.4405 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6866 1.6766 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5388 0.9100 -1.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6677 1.8959 -0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7120 1.6285 0.4621 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7551 3.3022 -1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7103 3.6127 -2.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7872 4.9285 -2.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9201 5.9388 -1.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9704 5.6378 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8888 4.3267 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3123 -3.7287 1.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7678 -2.9921 3.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3159 -4.6854 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5870 -2.3786 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2862 -3.1118 1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6001 -7.1782 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6620 -6.8949 1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9741 -6.3490 2.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8086 -7.6597 2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7852 -3.9020 0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4729 -4.0290 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1643 -3.4845 0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 -4.6781 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1145 -3.1703 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4239 -0.8869 -1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9385 -2.3787 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9724 0.6172 -4.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9390 1.9849 -4.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0288 3.1530 -2.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 2.9544 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 1.5917 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6112 2.8248 -3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7486 5.1704 -3.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9844 6.9670 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0735 6.4312 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9286 4.0931 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 2 3 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03977548 $$$$ ZINC03977551 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -0.8967 1.2700 -1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 -0.2182 -1.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8160 -0.9627 -1.7138 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7629 -2.3111 -1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6154 -2.9014 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 -4.2871 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -5.0697 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8148 -4.4740 -1.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8670 -3.0971 -1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9962 -2.5144 -2.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0526 -2.2976 -3.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1618 -2.7027 -4.4007 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1975 -1.5674 -4.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2259 -1.1054 -3.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2898 -0.4200 -3.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3446 -0.1990 -5.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3315 -0.6586 -6.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2592 -1.3409 -5.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4919 0.5327 -5.9340 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.5427 0.7291 -7.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3851 0.9385 -5.2122 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6565 -4.9221 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 -6.1545 0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 -6.7394 0.4196 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6499 -8.0517 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -8.7263 0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9617 -8.6808 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 -10.1454 1.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9717 -11.0710 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7820 -12.4293 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3699 -12.8704 1.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1313 -11.9446 2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3195 -10.5623 2.6714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -9.6366 3.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 -10.0777 4.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4846 -11.4365 5.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7055 -12.3619 4.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0071 1.8378 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1177 1.4257 -2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 1.6066 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1946 -0.5549 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4288 -0.3739 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2398 -2.2929 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6376 -6.1410 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -5.0800 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1866 -1.2812 -2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0839 -0.0586 -3.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3807 -0.4830 -7.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4690 -1.6987 -6.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 -4.3618 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4012 -6.2000 0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -8.1885 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -8.5688 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 -10.7476 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9644 -13.1430 -0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 -13.9263 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -8.5805 3.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4909 -9.3640 5.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -11.7599 6.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5541 -13.4115 4.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 8 2 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 22 23 2 3 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 37 2 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03977551 $$$$ ZINC03977563 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 0.5897 5.1286 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4305 3.6500 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4381 2.9410 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2952 1.5845 -1.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 0.9338 -1.5442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 1.6437 -0.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7217 3.0041 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0049 1.0071 -0.5274 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 -0.3949 -0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4057 -0.9245 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1983 -0.1750 0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 -2.2309 -0.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9315 -2.7232 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1719 -3.9983 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0541 -4.9580 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7495 -4.5293 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7062 -5.4292 0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9462 -6.7594 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 -7.1928 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2958 -6.2968 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 -8.4965 -0.7293 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5414 -9.3658 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 -8.9596 1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 -10.8128 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -11.2825 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8596 -12.6357 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9277 -13.5257 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8704 -13.0665 0.8409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7448 -11.7166 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9134 -7.6413 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -7.8500 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6966 -7.1939 -2.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 -8.8766 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1169 -9.6286 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -10.5901 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6768 -10.8015 -1.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2786 -10.0559 -2.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -9.0956 -2.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1977 5.6818 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 5.4098 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 5.3636 -0.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3380 3.4480 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0835 1.0330 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 -0.1258 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 3.5583 -0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0092 -0.5672 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 -0.9089 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0714 -2.8301 -0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1907 -4.3563 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5592 -3.4939 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6990 -5.0974 0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3020 -6.6313 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 -10.5884 -2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9046 -13.0009 -2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0257 -14.5837 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9237 -13.7666 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7001 -11.3595 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -9.4613 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 -11.1755 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 -11.5521 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 -10.2266 -3.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9880 -8.5141 -3.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 3 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 37 2 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 M END > ZINC03977563 $$$$ ZINC03977566 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 -7.6163 -5.1287 -0.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2758 -3.8647 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6924 -2.6431 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3057 -1.4705 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5069 -1.5458 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0854 -2.7714 0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4720 -3.9337 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0432 -5.1404 0.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2723 -5.1395 1.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6868 -0.1631 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2629 0.9286 -0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6871 2.1450 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3180 2.3284 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7433 3.5556 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5220 4.6067 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8800 4.4337 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4669 3.2104 -0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7805 6.1726 -1.2101 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4047 5.9258 -1.4659 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6217 6.8369 -2.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8560 7.1008 0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9512 7.9070 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0192 8.6326 1.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9745 8.5601 2.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8697 7.7484 2.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8172 7.0245 1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0329 9.2813 3.7983 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1663 10.5776 3.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0571 11.2851 2.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2623 10.7630 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1698 11.4288 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8513 12.6202 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6351 13.1495 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7452 12.4911 2.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5156 13.0105 3.2578 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 10.7179 -1.1483 Br 0 0 0 0 0 0 0 0 0 0 0 0 -6.9339 -5.5010 -0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3784 -5.8807 -1.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0594 -4.9186 -1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7631 -2.5904 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9817 -0.6436 0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0149 -2.8302 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6198 -6.1647 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1145 -4.6848 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0204 -4.5682 0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7574 -0.1074 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7099 1.5101 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6840 3.6976 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4818 5.2584 -1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5269 3.0765 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7566 7.9650 -0.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8766 9.2579 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0585 7.6874 3.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 6.3965 0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3568 11.1316 4.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7258 9.8376 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7692 13.1376 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1628 14.0782 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0408 13.6042 3.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 36 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 M END > ZINC03977566 $$$$ ZINC03977618 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 2.4909 8.1415 4.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 7.3464 3.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 5.9553 3.6814 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 5.1131 2.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 5.5311 2.3507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 3.6958 2.8577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0310 2.7666 3.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4130 1.4752 3.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 1.4865 2.2131 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4018 3.2335 1.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0076 3.9259 0.8657 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 3.2903 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5313 1.8407 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7036 0.9670 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 1.4844 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0533 0.6365 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8821 -0.7385 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6462 -1.2748 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5256 -0.4304 -0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 -0.9489 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1543 -0.1259 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2765 1.2574 -0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 2.0415 -0.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8353 2.5084 -1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5593 2.2986 -2.6602 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 3.2811 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 4.5068 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7406 5.2277 -1.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7575 4.7352 -2.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 3.5182 -2.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4473 2.7799 -2.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 1.4774 -3.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3141 0.7913 -3.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0149 0.3037 4.4726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3919 0.8311 5.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 1.9151 5.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 3.1652 4.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 8.0737 4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 9.1858 4.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4851 7.7314 5.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5290 7.7564 2.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 7.4142 4.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3150 3.8370 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 2.5492 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0436 1.0372 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7419 -1.3897 0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5283 -2.3434 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0982 -2.0152 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1753 -0.5548 -0.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2141 4.8957 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 6.1795 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 5.3052 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 3.1398 -3.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 -0.2974 4.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2856 -0.3032 3.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 1.2551 6.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.0164 6.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 2.1663 6.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3003 1.5422 4.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6607 3.6119 5.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 3.8844 4.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 1.0516 -4.2390 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 10 2 0 0 0 0 6 7 1 0 0 0 0 7 37 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 34 55 1 0 0 0 0 35 36 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03977618 $$$$ ZINC03979595 -OEChem-08230709463D 68 70 0 0 0 0 0 0 0999 V2000 -0.0211 8.1030 -3.8564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 7.1518 -4.7116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3013 7.4884 -4.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 5.7315 -4.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2780 5.2065 -3.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6249 3.5988 -3.1463 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5320 3.7492 -4.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3129 4.9983 -4.8921 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4722 2.7525 -5.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 3.0795 -5.8775 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 1.4779 -4.6032 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 1.1044 -3.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 1.4355 -2.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 1.0454 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 1.3716 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 2.6123 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 2.9157 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9528 1.9702 2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1539 0.7240 2.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 0.4275 0.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 2.2645 3.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1605 3.5134 4.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 3.6536 5.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6455 3.5654 4.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 4.6411 3.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1325 4.4000 2.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2973 0.4660 -5.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 0.4976 -4.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 -0.5434 -5.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3579 -0.2144 -6.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1761 -1.1706 -6.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2053 -2.4530 -6.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4131 -2.7804 -5.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5910 -1.8257 -4.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 7.9931 -2.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 9.1303 -4.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0775 7.8632 -3.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5379 7.2618 -5.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 6.8108 -5.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4793 8.5157 -4.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 7.3785 -3.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 5.6674 -2.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 1.6597 -3.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 0.0353 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0722 0.8802 -2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 2.5046 -2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0269 -0.0236 -1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7525 1.6007 -1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0113 3.3464 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 3.8865 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7587 -0.0138 2.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7359 -0.5423 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4952 2.8896 6.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6627 4.6411 6.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9395 3.5300 5.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1450 3.5271 3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 4.4914 5.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3321 2.7147 5.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4174 0.6766 -6.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8504 -0.5201 -5.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 0.2870 -3.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1124 1.4837 -4.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3381 0.7886 -6.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7953 -0.9147 -7.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8473 -3.1991 -6.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4362 -3.7823 -4.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 -2.0815 -3.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3478 5.9133 3.9742 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 38 1 0 0 0 0 3 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 2 0 0 0 0 25 68 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03979595 $$$$ ZINC03980392 -OEChem-08230709463D 72 77 0 1 0 0 0 0 0999 V2000 -7.7228 3.1132 -2.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2170 3.3842 -2.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 3.4676 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1951 3.7387 -1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 3.8220 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 4.0816 0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 3.1322 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 1.7440 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 1.7813 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 3.1473 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 3.8460 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 5.1658 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 5.3028 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 6.6220 0.0562 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4414 6.4433 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 7.4224 -1.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9866 7.3782 1.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 7.8034 2.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1793 8.4723 3.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 8.5021 2.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 7.7816 1.5706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 7.6476 0.9907 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 8.1682 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 8.0292 0.9514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 8.5605 1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8254 9.2446 2.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6269 9.3995 3.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4609 8.8638 2.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 9.0107 3.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 9.1861 4.6456 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0979 8.4799 4.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 9.2781 5.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3482 10.8384 4.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 11.8710 4.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8062 13.1667 4.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0665 13.4311 3.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 12.3992 3.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6088 11.1029 3.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4577 14.8441 3.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2129 7.5769 2.2316 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2329 3.9222 -2.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0905 3.0538 -3.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9176 2.1704 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0222 4.3270 -3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7069 2.5752 -3.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8957 2.5248 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2110 4.2766 -0.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 4.6814 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6850 2.9297 -1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8739 2.8792 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1891 4.6310 0.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 1.1902 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 1.2449 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 3.6863 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 6.8598 -2.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5196 8.3766 -1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 7.6011 -1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 7.5017 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8821 8.4506 1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7169 9.6569 3.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5696 9.9317 4.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4652 11.6650 4.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 13.9729 4.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9526 12.6057 3.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3130 10.2967 3.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9044 15.3228 4.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5723 15.4011 2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1793 14.8305 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 7.0861 1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7598 7.9090 2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 6 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 54 1 0 0 0 0 10 11 2 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 28 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > ZINC03980392 $$$$ ZINC03981424 -OEChem-08230709463D 57 60 0 1 0 0 0 0 0999 V2000 0.5776 12.5364 1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 11.8814 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1189 10.5215 0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 9.8077 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3312 10.4739 2.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5692 11.8333 2.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 8.3465 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1515 7.6352 2.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3851 6.2786 2.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6131 5.6140 1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5986 6.3264 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3696 7.6838 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8633 4.1582 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 3.5379 2.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0832 3.5176 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 2.0738 0.0196 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8950 1.7979 0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 1.7001 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 2.3385 -1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 1.6602 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7971 2.2457 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 3.5106 -1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9462 4.1868 -1.6256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6975 3.5994 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2295 4.0866 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2675 3.3323 -0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5489 4.1251 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8730 4.9814 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0553 5.6973 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8742 5.5643 -0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6019 4.7557 -1.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4356 4.0119 -1.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0857 2.9510 -2.7483 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.8051 5.1579 2.0411 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3381 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0219 1.9564 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 13.6009 1.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 12.4355 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 10.0113 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3207 9.9267 3.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7450 12.3498 3.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0244 8.1492 3.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3916 5.7281 3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7706 5.8129 -0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3617 8.2353 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 4.0125 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 2.0554 -2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2428 0.6167 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3903 0.6737 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6161 1.7172 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 5.1718 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 4.1255 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4110 2.3943 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9889 3.1215 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3129 6.3693 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2974 4.6734 -2.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 39 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 40 1 0 0 0 0 6 41 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC03981424 $$$$ ZINC03981793 -OEChem-08230709463D 71 76 0 0 0 0 0 0 0999 V2000 0.4899 -0.3693 -2.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1393 -1.7334 -2.7543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 -2.7367 -3.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0702 -3.9968 -3.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -4.2400 -2.9702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 -3.2341 -2.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 -1.9802 -2.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 -0.9909 -1.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 -1.0209 0.0090 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 -2.3900 0.3888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 -0.0895 0.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1687 -0.3870 0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8871 -1.2612 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 -0.7770 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 0.6022 0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 1.4831 0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 0.9775 0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 2.8236 0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7363 1.1273 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9277 2.3270 1.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3048 -3.4960 -1.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6279 -5.0760 -4.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0431 -6.3376 -4.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -7.3384 -5.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9331 -7.0936 -5.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5205 -5.8333 -5.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8719 -4.8311 -4.8726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6310 -8.1723 -6.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9073 -8.8155 -6.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8117 -8.6582 -5.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 -9.4431 -4.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1808 -10.3850 -5.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 -10.5494 -6.9883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -9.7677 -7.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 -9.7032 -7.9259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2249 -8.7733 -7.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 -8.4453 -8.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 -7.3623 -9.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -6.0337 -8.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3515 -5.0402 -9.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -5.3754 -11.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8860 -6.7041 -11.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -7.6976 -10.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0631 -0.3130 -1.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1526 -0.1995 -3.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2907 0.3914 -2.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 -2.5454 -3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -5.2149 -3.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7144 -2.3270 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 -1.4621 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7882 1.6522 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4146 3.2204 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0927 -3.2651 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3725 -4.5449 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 -2.8677 -0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 -6.5284 -3.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 -8.3140 -5.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 -5.6437 -6.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 -3.8553 -4.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6272 -7.9254 -4.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6474 -9.3248 -4.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 -10.9953 -5.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 -11.2853 -7.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5974 -9.3369 -8.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2003 -8.0998 -7.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7786 -5.7719 -7.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -4.0021 -9.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9451 -4.5993 -11.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 -6.9661 -12.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7398 -8.7357 -10.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7630 0.2770 1.2068 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 71 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 36 2 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 42 2 0 0 0 0 41 68 1 0 0 0 0 42 43 1 0 0 0 0 42 69 1 0 0 0 0 43 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03981793 $$$$ ZINC03981795 -OEChem-08230709463D 65 70 0 0 0 0 0 0 0999 V2000 -5.6285 6.2219 2.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5412 6.8661 1.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 6.1514 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7885 4.7905 0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8757 4.1463 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7957 4.8619 2.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 4.0104 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1618 4.0717 -1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 3.1363 -1.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0035 3.6155 -3.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6140 3.1228 -4.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5323 3.8386 -5.7001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8459 5.0436 -5.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 5.5414 -4.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3087 4.8342 -3.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8308 5.0657 -2.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4510 1.8867 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5989 0.8679 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1223 -0.2914 -0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5044 -0.4516 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3566 0.5648 -0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8335 1.7265 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 -1.7024 0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2172 -2.7194 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7438 -3.8816 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1196 -4.0399 1.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9699 -3.0289 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4488 -1.8615 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8432 -3.2490 0.9521 Br 0 0 0 0 0 0 0 0 0 0 0 0 -7.6353 -5.1865 1.7613 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8445 -5.1480 3.2683 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1829 -6.4698 3.6652 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7344 -4.4492 3.8147 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2657 -4.1516 3.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1212 -2.7876 3.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2257 -1.9978 4.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4974 -2.5756 4.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6386 -3.9570 3.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5158 -4.7355 3.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8675 -4.5293 3.9027 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6831 -1.7376 4.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7870 -2.2436 4.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3474 6.7811 3.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4108 7.9287 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7771 6.6556 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0065 3.0838 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6453 4.3587 2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 4.4405 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 2.9717 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1489 2.1850 -4.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0047 3.4605 -6.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 5.5971 -6.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 6.4804 -4.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5288 0.9899 -1.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 -1.0786 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4267 0.4408 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4934 2.5132 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1468 -2.5970 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0852 -4.6696 1.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1101 -1.0735 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1384 -2.3409 3.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1087 -0.9344 4.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6196 -5.8001 3.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1302 -4.8268 4.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5428 -0.4103 4.4902 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 7 49 1 0 0 0 0 8 16 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 50 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 2 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 59 1 0 0 0 0 26 27 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 60 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 41 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 41 42 2 0 0 0 0 41 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03981795 $$$$ ZINC03981797 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 2.3369 0.5424 2.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0482 0.4404 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1095 -0.3841 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5597 -0.1215 -0.7171 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2977 1.0693 -1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 1.1894 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 2.1013 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 1.5788 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 2.4256 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7201 3.8059 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5591 4.3284 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6399 3.4814 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8836 4.7178 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1631 4.1969 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2432 5.0472 0.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 6.4209 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7849 6.9433 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 6.0977 0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5378 8.8152 0.4259 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1246 7.2561 0.8265 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4292 7.6895 2.2533 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6736 8.3744 2.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 6.5530 3.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2130 8.8811 2.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0344 8.4679 3.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 9.3901 3.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 10.7501 3.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 11.1643 2.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 10.2211 2.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7138 12.4813 2.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 11.7428 3.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 12.9242 3.5980 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0455 1.7621 -2.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2071 0.8742 -3.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 -0.1058 -4.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 -0.9234 -4.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6692 -0.7542 -4.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0671 0.2292 -4.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 1.0434 -3.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7520 -1.2895 2.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5380 -0.1980 2.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0451 0.3583 3.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 1.5407 2.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0325 0.5101 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 2.0209 0.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7023 5.3971 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 3.8860 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3081 3.1285 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2344 4.6440 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7091 6.5043 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8662 7.4178 3.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 9.0630 4.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3657 10.5355 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 12.9415 3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5180 2.6991 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 1.9684 -2.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 -0.2351 -4.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -1.6915 -5.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 -1.3901 -5.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0041 0.3617 -4.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 1.8120 -2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 -1.8109 1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1065 -0.6949 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -2.0174 2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 11.3403 4.3841 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 33 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 50 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 31 32 2 0 0 0 0 31 65 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 36 58 1 0 0 0 0 37 38 2 0 0 0 0 37 59 1 0 0 0 0 38 39 1 0 0 0 0 38 60 1 0 0 0 0 39 61 1 0 0 0 0 40 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03981797 $$$$ ZINC03981882 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 -9.7218 -8.2558 1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7572 -7.1618 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5275 -5.8407 1.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7080 -5.2095 1.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.6513 -6.1058 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0853 -7.3250 0.8252 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0950 -5.8227 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5584 -4.5067 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9063 -4.2490 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.7994 -5.2924 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3472 -6.5996 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0011 -6.8706 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1838 -5.1867 1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6068 -4.8952 0.0163 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3855 -4.2993 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7668 -3.9879 -1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5254 -3.3818 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8995 -3.0855 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5115 -3.3999 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7554 -4.0009 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5454 -2.4243 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 -1.0046 0.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4890 -0.2848 0.0123 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5015 1.0084 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8138 1.7493 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3265 1.8983 -1.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6388 2.6391 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1151 3.0099 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 1.7590 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 1.7833 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 3.1668 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 3.8501 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 3.1550 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5877 -8.5844 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0534 -9.0967 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7756 -7.8776 0.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8628 -3.6917 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2658 -3.2309 0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8541 -5.0856 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0494 -7.4095 0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6494 -7.8914 0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5277 -5.8613 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3081 -4.2616 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2554 -4.2189 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0435 -3.1389 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0185 -3.1717 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 -4.2423 2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 -2.7217 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 -2.7314 0.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5413 1.1916 0.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6703 2.7366 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5991 2.4559 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 0.9110 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 1.2562 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0847 3.7158 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0544 4.9301 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 3.6896 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 2.8871 -2.5477 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 32 33 2 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC03981882 $$$$ ZINC03984724 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 2.9566 -0.8112 -8.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9113 0.1615 -8.3224 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 -0.1435 -7.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2262 0.7583 -7.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 0.4526 -6.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -0.7631 -6.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3298 -1.6689 -6.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7700 -1.3559 -6.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 -1.0923 -5.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9246 -2.2880 -4.7805 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9985 -2.2103 -4.0792 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3939 -0.9602 -3.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4929 -0.2020 -4.6913 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5109 1.1887 -4.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 1.9682 -4.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5030 3.3377 -4.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5464 3.9336 -5.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5722 3.1603 -5.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5572 1.7898 -5.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8146 -0.3694 -3.1350 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4614 -1.9304 -2.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7146 -1.6638 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1297 -0.5298 -1.5774 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3743 -2.6853 -1.1115 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5393 -2.4374 -0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1054 -3.3995 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3044 -4.5495 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9379 -5.7153 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1852 -6.7903 1.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8043 -6.7152 1.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1654 -5.5591 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9105 -4.4753 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8082 -5.4911 1.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1148 -6.6129 1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 -6.7213 2.7666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8171 -7.8651 3.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 -8.8968 2.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 -8.7892 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9986 -7.6498 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -0.4433 -9.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 -0.9905 -7.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -1.7419 -8.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 1.7004 -7.9934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1475 1.1543 -6.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3716 -2.6117 -5.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -2.0544 -6.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6726 1.5039 -3.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 3.9442 -4.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5601 5.0050 -5.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 3.6286 -6.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3584 1.1864 -5.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6914 -2.6006 -3.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7145 -2.3930 -1.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0424 -3.5920 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1632 -3.3583 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0162 -5.7761 1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6759 -7.6921 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2206 -7.5588 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4148 -3.5754 0.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 -5.9137 3.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3550 -7.9516 4.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1512 -9.7882 2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2025 -9.5965 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4590 -7.5659 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 3 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC03984724 $$$$ ZINC03985914 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 -1.4249 6.2206 -1.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 4.8657 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7562 3.7740 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2345 2.5450 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 2.4521 -0.4108 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 3.5147 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3732 4.7024 -0.8236 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 3.3834 -0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 4.5608 -0.2506 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5533 5.2257 -1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 5.2647 1.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 4.7599 2.0308 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3914 4.1734 -0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9240 3.1933 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9008 3.5872 1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3859 2.6896 2.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9017 1.3952 2.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9286 0.9998 1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 1.8989 0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 3.5390 -1.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5869 3.0564 -2.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5973 2.4702 -3.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 2.3761 -4.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2443 2.8634 -3.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 3.4449 -2.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2133 5.3423 -0.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8557 6.2958 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 7.5328 -1.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3692 8.5384 -2.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 8.5106 -3.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6480 9.4273 -4.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6801 10.3840 -4.5045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 10.4155 -3.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4028 9.4902 -2.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1040 11.3522 -3.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 11.3243 -1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3417 11.2897 -5.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 11.1974 -6.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1225 1.3296 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 6.7602 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 6.7841 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 6.0977 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 3.8787 -1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2823 4.5972 1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1464 2.9983 2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2839 0.6926 2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 -0.0116 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 1.5900 -0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 3.1340 -1.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 2.0898 -4.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4354 1.9221 -5.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3296 2.7902 -4.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 3.8260 -2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9916 5.8537 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8123 6.5840 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6104 7.9749 -0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7897 7.2446 -1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 7.7683 -3.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1347 9.4007 -5.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9193 9.5127 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 12.1218 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0173 10.3615 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2734 11.4682 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 11.9759 -7.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0953 11.3264 -6.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8391 10.2194 -7.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 0.8267 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7439 0.6477 0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1365 1.6353 -0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5666 6.4526 1.2144 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 39 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 11 12 2 0 0 0 0 11 70 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 37 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 38 64 1 0 0 0 0 38 65 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03985914 $$$$ ZINC03986919 -OEChem-08230709463D 61 64 0 0 0 0 0 0 0999 V2000 6.8039 9.3206 1.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 8.2073 1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5440 8.6224 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4951 7.5091 0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 8.0014 -0.5306 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 6.6335 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2726 6.6648 -1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1359 5.5961 -0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7761 4.4821 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 4.4554 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 5.5241 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 3.3323 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 1.9132 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 1.2042 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5263 2.0913 0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0145 3.3869 -0.0188 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8866 1.7661 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2801 0.4381 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6221 0.1210 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5740 1.1234 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1857 2.4464 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 2.7705 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3763 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 0.0832 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8600 -0.6625 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7041 -1.2541 1.5194 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 -0.5282 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4349 0.1053 -0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7462 -1.7907 0.6993 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0689 -2.4002 0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0440 -3.8047 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -4.9141 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8398 -6.0020 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -5.4924 2.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3280 -4.1616 2.3485 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1169 9.4944 0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3756 10.2356 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6666 9.0248 1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 8.0334 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1833 7.2922 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 8.7963 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 9.5375 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 7.3353 1.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 6.5941 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5506 7.5272 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0904 5.6208 -1.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7341 3.5959 1.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 5.5021 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6150 0.1311 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5373 -0.3456 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9285 -0.9113 0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6230 0.8726 0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9315 3.2271 0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5424 3.8039 0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8097 1.9776 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0255 -2.2958 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3318 -2.4258 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8080 -1.8120 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4687 -4.9641 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6613 -7.0426 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3640 -6.0580 3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 48 1 0 0 0 0 12 16 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 3 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 35 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 M END > ZINC03986919 $$$$ ZINC03987110 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -5.9177 13.7666 -3.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8197 12.2798 -3.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9465 11.4898 -3.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8583 10.1247 -3.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6400 9.5413 -3.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5067 10.3199 -2.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5886 11.6986 -3.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3779 12.5382 -2.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6900 12.7409 -3.9737 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1819 9.6836 -2.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3578 8.2749 -2.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 7.5723 -2.0775 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4888 8.2289 -1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 7.1260 -3.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 6.3738 -3.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 5.1462 -2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 5.5925 -0.8861 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5384 6.2491 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 6.3448 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5197 4.4460 -0.0933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 4.0681 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 2.8548 1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 0.8022 2.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7870 1.6203 3.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 2.8617 2.7632 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4797 1.1936 4.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 2.1612 5.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6292 1.7942 6.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 0.4311 6.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4473 0.0271 7.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5868 -1.2992 8.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 -2.2676 7.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 -1.9148 6.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2797 -0.5540 5.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6214 -0.1558 4.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7560 13.9854 -4.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9074 14.1145 -3.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1604 14.2752 -3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8996 11.9381 -3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7435 9.5109 -3.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5773 8.4743 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7960 10.1114 -1.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 9.8701 -3.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2263 8.0005 -3.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 6.4695 -3.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4876 7.0303 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 6.0558 -3.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4012 4.6103 -1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 4.4897 -2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1590 5.6883 -1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9832 6.6628 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2898 4.8906 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4217 3.8350 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8619 3.2096 5.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0153 2.5488 7.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8412 0.7657 8.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0932 -1.6057 9.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2112 -3.3132 7.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 -2.6758 5.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2287 -0.8955 3.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5399 1.4469 -0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 13.0791 -1.8077 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 66 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 36 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03987110 $$$$ ZINC03987117 -OEChem-08230709463D 70 74 0 1 0 0 0 0 0999 V2000 4.0671 -6.7053 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 -5.4915 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 -4.2257 -0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9303 -3.1103 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 -3.2609 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 -4.5413 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8106 -5.6480 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 -2.0711 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6296 -2.0883 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -0.8286 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.0041 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0940 -0.7927 -0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.4728 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9172 2.1731 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 3.5522 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 4.2418 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8482 3.5542 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 2.1750 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5128 -0.3996 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 -0.3710 -1.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 0.0256 -1.0218 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9526 -0.2740 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5974 1.5452 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 1.9697 -1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8114 1.2952 -2.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 -0.2243 -2.1524 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.1666 -0.5239 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2473 -0.6489 -2.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4121 -0.8543 -3.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7925 -1.1084 -2.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4233 -1.7709 -4.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6661 -2.0352 -5.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2437 -2.6428 -6.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5832 -2.9900 -6.3659 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3517 -2.7320 -5.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7738 -2.1237 -4.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5892 -1.8498 -2.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1786 -0.7929 -2.8269 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.8102 -3.1109 -5.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3785 -7.0102 0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 -7.5192 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -6.4645 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8061 -4.1107 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -2.1229 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -4.6649 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 -6.6388 -0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6032 1.6362 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6326 4.0950 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 5.3216 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5337 4.0986 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 1.6396 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0413 -1.1056 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5532 0.5949 0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0671 2.0257 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1478 1.8448 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1343 3.0523 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5167 1.6701 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3618 1.5948 -3.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8584 1.5977 -2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7977 -0.3493 -3.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -1.7315 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8796 -1.7646 -2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3022 -0.1669 -2.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6202 -1.7668 -5.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6466 -2.8468 -7.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0279 -3.4638 -7.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9178 -4.1248 -4.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3580 -2.4189 -4.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2096 -3.0629 -6.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6791 -2.7720 -1.9549 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 28 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 39 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03987117 $$$$ ZINC03987119 -OEChem-08230709463D 71 75 0 1 0 0 0 0 0999 V2000 -10.7078 10.8349 -7.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5007 9.9817 -7.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9617 9.1837 -8.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8538 8.3995 -8.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2786 8.4095 -6.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8069 9.2029 -5.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9286 9.9926 -6.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5039 10.8399 -4.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1140 11.9812 -4.8237 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1788 9.2129 -4.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0588 8.3257 -4.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3879 8.2605 -3.1252 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.1025 8.4452 -2.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2848 9.3198 -3.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5665 9.2501 -1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9482 7.8619 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0513 6.8026 -1.5987 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7659 6.9873 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 6.8723 -2.9478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4738 5.5061 -1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3877 5.0777 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 3.7056 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4374 2.5232 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5073 1.5432 0.0704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 2.1290 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 3.4315 -0.0091 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0004 1.4232 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1935 2.1480 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 1.4852 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4392 0.1040 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 -0.6252 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 0.0296 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 -1.9824 0.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5926 -2.5917 0.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9036 2.3441 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4966 1.4816 0.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8669 1.3231 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6525 2.0083 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0709 2.8602 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7024 3.0321 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6139 10.2692 -7.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6802 11.7294 -6.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7025 11.1233 -8.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4055 9.1715 -9.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4357 7.7769 -8.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4138 7.7949 -6.5669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9117 8.8870 -3.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8460 10.2228 -4.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 9.1351 -3.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7253 10.3088 -3.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7807 10.0047 -1.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2811 9.4348 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4365 7.8122 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 7.6772 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0549 6.6877 -3.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5554 6.1177 -2.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3870 5.0425 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 5.7786 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1690 3.2267 -0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 2.0467 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -0.4094 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 -0.5365 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1323 -2.3206 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -2.2443 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4830 -3.6752 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8842 0.9430 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3272 0.6594 1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7245 1.8774 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6900 3.3920 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2497 3.6971 -1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4608 10.3470 -4.1590 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 71 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 19 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 26 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 70 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03987119 $$$$ ZINC03987743 -OEChem-08230709463D 53 55 0 0 0 0 0 0 0999 V2000 -2.4574 10.0557 -4.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0687 8.6729 -5.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 8.3183 -3.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3074 8.6621 -3.9736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1347 8.3382 -2.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6206 7.6665 -1.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2741 7.3277 -1.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 7.6495 -2.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4556 7.3370 -0.7424 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2273 6.2157 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3641 5.4351 -0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0217 5.9357 1.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8828 4.7297 1.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1617 3.6289 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4247 3.3010 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7463 2.2779 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8016 1.5499 -0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5317 1.8658 1.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 2.8988 1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 0.8757 2.2567 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 0.5313 -0.6366 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4616 0.2600 -2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -0.8950 -2.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3993 -0.6560 -3.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6350 -1.7081 -3.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1054 -3.0166 -3.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -3.2506 -2.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1017 -2.1891 -2.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2922 -4.1484 -3.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7039 -5.2857 -3.7929 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9394 6.9165 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6675 7.6945 2.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 10.7958 -4.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 10.0441 -3.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8067 10.3122 -5.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 7.9328 -5.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6495 8.6845 -6.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7066 9.1842 -4.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1804 8.6067 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 6.8095 -0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4073 7.3824 -2.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1991 7.9154 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3058 4.5963 2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1606 3.8604 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9475 2.0301 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9977 3.1456 2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2544 1.1426 -2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5187 0.0059 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 0.3566 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6748 -1.5203 -4.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7173 -4.2602 -2.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 -2.3687 -1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0941 -3.9193 -4.4770 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 30 2 0 0 0 0 29 53 1 0 0 0 0 31 32 3 0 0 0 0 M CHG 1 53 -1 M END > ZINC03987743 $$$$ ZINC03987907 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 1.8581 2.0670 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7163 1.0874 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1812 0.9858 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0942 1.5807 1.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 2.8167 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 3.2721 2.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 2.4873 3.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 1.2430 3.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2114 0.7979 2.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3774 2.9698 4.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7544 4.2103 5.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2442 5.1363 4.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 5.5169 4.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 6.4461 2.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 6.6633 2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9978 5.7937 3.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2738 5.7727 2.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7233 6.5426 1.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0863 6.5263 1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5341 7.3114 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6610 8.1371 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 8.1801 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 7.3822 1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5346 7.4163 1.4035 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4973 7.0849 2.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8352 8.1320 3.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 6.5152 1.6649 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5391 7.1557 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2302 6.3105 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5444 6.9794 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 6.1470 -1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 5.1579 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7383 4.3910 -1.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4742 4.6200 -3.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5860 5.6129 -3.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9613 6.3762 -2.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0612 5.0472 4.8255 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 3.0491 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 2.1394 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 1.7102 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 0.1053 0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9947 0.2879 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5934 1.9679 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 0.6290 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6137 3.4244 0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9469 4.2353 2.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 0.6308 4.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -0.1640 2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6448 2.2906 5.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7754 5.8916 1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5812 7.2944 0.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0409 8.7508 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 8.8243 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 5.6812 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3328 8.1493 0.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1893 7.2408 2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 5.3169 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5801 6.2255 -0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3381 7.9730 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 7.0645 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3270 4.9817 0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4325 3.6155 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9620 4.0233 -3.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3799 5.7920 -4.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2673 7.1519 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1418 4.3954 5.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 5.3668 4.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 25 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M END > ZINC03987907 $$$$ ZINC03988296 -OEChem-08230709463D 71 74 0 1 0 0 0 0 0999 V2000 16.3051 0.6310 -2.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9136 2.0136 -2.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2173 2.9850 -3.1605 O 0 0 0 0 0 0 0 0 0 0 0 0 16.7097 4.3176 -3.0059 C 0 0 2 0 0 0 0 0 0 0 0 0 17.1171 4.4402 -2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5659 5.3116 -3.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5405 5.1364 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6479 5.8629 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7093 5.7041 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6583 4.8149 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5559 4.0829 -1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4942 4.2492 -2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7336 4.6569 0.8585 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6790 3.7243 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7435 3.6830 1.8236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6313 2.6994 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7842 1.3740 1.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7669 0.4701 1.6939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5892 0.8935 1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4409 2.2244 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 3.1243 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 -0.0192 0.8521 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7659 0.1156 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -0.6691 -0.4295 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 -1.7076 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4585 -2.7206 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2332 -3.7611 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 -3.8080 2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1137 -2.8103 2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -1.7612 1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0627 1.0715 -1.2048 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 1.1727 -2.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0323 2.4182 -2.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 2.5146 -4.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 1.3729 -4.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 0.1313 -4.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7789 0.0279 -2.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7922 4.5742 -4.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0473 3.7388 -4.8573 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8361 -0.1099 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2531 0.6417 -2.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3925 0.3764 -3.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9655 2.0029 -2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8262 2.2683 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1006 5.1298 -4.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9578 6.3282 -3.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4661 6.5553 -0.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7935 6.2720 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7411 3.3867 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4125 3.6829 -3.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1016 2.7334 0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1184 4.0331 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3209 4.6738 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3041 3.3742 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7003 1.0454 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8869 -0.5649 1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5281 2.5559 0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3436 4.1601 0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3997 -0.7474 1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 -2.6875 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9701 -4.5432 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8897 -4.6274 2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -2.8532 2.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5864 -0.9832 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8080 1.6761 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4281 3.3102 -2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 3.4828 -4.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 1.4514 -5.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -0.7584 -4.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 -0.9421 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 18.4730 5.7308 -4.0005 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 38 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 31 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 65 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 36 2 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 38 39 2 0 0 0 0 38 71 1 0 0 0 0 M CHG 1 71 -1 M END > ZINC03988296 $$$$ ZINC03988614 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 13.1692 -6.0042 -2.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1724 -4.6337 -1.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0087 -3.9815 -1.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8418 -4.6999 -1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8398 -6.0711 -1.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0023 -6.7226 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5732 -3.9890 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8634 -3.5923 -2.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6878 -2.9336 -1.9777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2296 -2.6759 -0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 -2.0076 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2872 -1.5890 -1.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -1.8497 -2.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9510 -2.5222 -3.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9480 -1.4130 -4.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3859 -1.6647 -5.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 -1.2280 -6.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0574 -1.4880 -7.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3009 -1.0777 -8.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1038 -0.4072 -8.5846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7062 -0.1777 -7.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 -0.5851 -6.2635 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 0.0182 -9.6202 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 0.6984 -9.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 1.0921 -10.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8840 0.8183 -11.6312 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1134 -0.9324 -1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0782 -6.5137 -2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0841 -4.0725 -2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0112 -2.9108 -1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9292 -6.6329 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9997 -7.7933 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8200 -3.1067 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9501 -4.6596 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8091 -2.9999 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6857 -1.8115 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -2.7239 -4.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 -0.8905 -3.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 -2.1872 -5.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9927 -2.0062 -7.8980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6319 -1.2687 -9.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 0.3413 -7.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4827 0.0387 -8.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 1.5921 -8.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4678 -0.1105 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -1.6640 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7649 1.7469 -10.4901 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 2 3 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 37 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 13 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M CHG 1 59 -1 M END > ZINC03988614 $$$$ ZINC03988734 -OEChem-08230709463D 70 75 0 1 0 0 0 0 0999 V2000 6.1086 0.8936 -2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6261 2.1417 -3.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4019 3.2059 -2.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6510 3.0214 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1366 1.7579 -0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 0.7037 -1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4070 4.1570 -0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 5.2298 -0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5170 3.9893 1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0519 3.8958 2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2144 3.7344 3.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8412 3.6680 3.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2971 3.7634 1.9811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1250 3.9270 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 4.0228 -0.3958 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 4.0686 -0.5685 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6786 4.6163 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7906 4.7732 -1.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 6.2132 -1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3539 7.1774 -1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7551 8.4972 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0332 8.8565 -1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 7.8880 -2.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 6.5687 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4285 10.1549 -1.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 11.0978 -1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0969 12.4961 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 13.4627 -0.5951 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 13.8130 0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6349 13.4032 1.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 13.9269 3.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 14.8641 3.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4069 15.2827 2.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 14.7617 0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 14.9840 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 14.1593 -1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 14.1813 -2.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9839 14.9607 -3.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 15.7493 -2.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 15.7869 -1.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5788 2.6647 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3268 1.7225 -0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2872 0.0637 -3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2067 2.2830 -3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8064 4.1795 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 1.6074 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9629 -0.2731 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1206 3.9468 2.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 3.6586 4.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 3.5405 4.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2264 3.7111 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 4.0593 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 4.2777 -2.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 4.7292 -2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 6.8978 -1.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 9.2493 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 8.1651 -2.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1833 5.8143 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5936 11.0935 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 10.8249 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 12.5003 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3832 12.7689 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 12.6736 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 13.6049 4.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 15.2676 4.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 16.0129 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5337 13.5540 -3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 16.3686 -2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 16.4345 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7394 2.4610 -0.7471 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 2 3 2 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 36 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 33 2 0 0 0 0 32 65 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 41 42 2 0 0 0 0 41 70 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC03988734 $$$$ ZINC03988993 -OEChem-08230709463D 66 68 0 1 0 0 0 0 0999 V2000 1.0560 7.3639 -2.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 6.2180 -2.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 5.2263 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9585 4.0804 -1.4414 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7441 3.6279 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8099 3.0268 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4437 2.3969 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2263 1.3422 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.7569 -1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0677 1.2266 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 2.2897 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 2.8728 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 2.7943 1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0561 2.2843 1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 3.8206 1.9582 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8396 4.3216 2.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 5.4621 3.6415 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8209 5.2116 4.8964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3624 6.2574 5.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 7.5545 5.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9621 7.8055 3.9503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4170 6.7594 3.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9380 8.6950 6.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0831 9.2191 6.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 10.3596 7.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0642 10.1091 9.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 11.1548 9.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 12.4519 9.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2042 12.7029 8.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 11.6568 7.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2951 0.6564 -0.7067 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4399 -0.4258 -1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3674 4.6151 -1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9548 4.7625 -0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 8.0705 -2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 6.9647 -2.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3253 7.8730 -1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0477 6.6173 -2.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7679 5.7090 -3.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9668 4.8270 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2466 5.7353 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9290 3.4997 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5730 2.2590 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0371 0.9756 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1825 -0.0648 -2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5905 3.6956 1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8644 4.2274 2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 4.6710 2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2034 3.5200 3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 4.1985 5.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9505 6.0613 6.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 8.8190 3.5813 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8293 6.9555 2.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1275 8.3453 6.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 9.4962 5.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8936 9.5689 6.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4475 8.4179 7.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0118 9.0961 9.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 10.9586 10.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3203 13.2692 9.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2607 13.7164 7.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0714 11.8529 6.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2008 -0.0806 -2.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7621 -1.2330 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -0.7892 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9698 4.9276 -2.5957 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 33 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 6 43 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 45 1 0 0 0 0 10 11 2 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 46 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 M CHG 1 66 -1 M END > ZINC03988993 $$$$ ZINC03989308 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 -7.3993 -5.7417 -3.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1856 -4.3425 -3.2236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0009 -4.1263 -1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8053 -2.8428 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7944 -1.7754 -2.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9843 -1.9910 -3.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1747 -3.2751 -4.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5816 -0.3761 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1603 -0.0328 -1.8479 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1842 -0.8605 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9812 -0.1759 -2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2663 1.1256 -1.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6125 1.1892 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 2.3588 -1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7785 3.4217 -0.8833 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6648 2.2552 -0.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3775 3.3898 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8434 3.0118 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5877 4.1968 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0549 3.8690 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9960 4.7361 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3415 4.4331 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7465 3.2678 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8057 2.4035 1.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4599 2.7039 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0355 4.4746 2.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9532 3.4558 2.9898 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4422 3.7096 4.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0228 4.9844 4.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1104 6.0044 3.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6166 5.7494 2.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6596 -0.7033 -2.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 0.0882 -2.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 -0.2175 -2.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 -1.3118 -3.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 0.7555 -2.5712 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3384 1.9663 -2.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 2.9435 -1.8947 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 1.7870 -1.9252 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.4654 -5.9688 -3.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0080 -5.8178 -4.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8792 -6.4506 -3.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0098 -4.9603 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6614 -2.6739 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9801 -1.1565 -4.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3193 -3.4439 -5.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9032 -0.3204 -0.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1636 0.3249 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 -1.8841 -2.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 1.9196 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1380 1.4295 -0.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9203 3.6473 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3206 4.2458 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3006 2.7543 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9003 2.1558 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4562 5.0771 0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6797 5.6485 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0766 5.1085 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7980 3.0329 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1222 1.4933 1.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7249 2.0287 1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2847 2.4608 2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3741 2.9128 4.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6271 5.1835 5.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7831 7.0004 3.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6850 6.5464 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5612 -1.7208 -2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6608 0.5950 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 13 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 19 56 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 58 1 0 0 0 0 23 24 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 2 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 67 1 0 0 0 0 33 39 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 M END > ZINC03989308 $$$$ ZINC03989606 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -4.3485 7.4748 3.9007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6821 6.4218 4.9259 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5550 5.0911 4.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 4.5063 5.9103 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3244 5.4411 6.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1631 6.6381 6.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8321 5.2155 8.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 3.9169 8.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4285 3.7136 9.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7840 4.7929 10.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6655 6.0825 10.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1920 6.3000 8.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 4.3832 3.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6349 4.2250 3.6279 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0192 3.6007 2.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6448 3.4134 2.6077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0214 2.7781 1.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 2.3292 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 2.5197 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 3.1493 1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0835 1.6365 -0.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0377 0.2302 -0.4252 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 -0.5171 -1.4526 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -1.8103 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 -2.5919 -2.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3183 -3.9866 -2.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -4.7109 -3.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -4.0541 -4.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -2.6657 -4.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9981 -1.9353 -3.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1704 -4.7708 -5.4147 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 -4.8991 -5.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2576 -4.2336 -4.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6317 -4.3699 -4.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2758 -5.1603 -5.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 -5.8200 -6.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1716 -5.6913 -6.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1590 -2.4995 -0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 -3.7128 -0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2280 7.6787 3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0375 8.3888 4.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5387 7.1184 3.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6864 3.0733 8.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5233 2.7094 10.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1552 4.6281 11.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9441 6.9208 10.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0997 7.3071 8.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2991 4.9720 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 3.4030 3.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0626 3.7636 3.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 2.6317 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7143 2.1723 -0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8344 3.2939 1.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 2.0202 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 1.8245 -1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8193 -4.4979 -1.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8983 -5.7904 -3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1098 -2.1581 -5.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0257 -0.8559 -3.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -3.6126 -3.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2038 -3.8552 -3.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3505 -5.2623 -5.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0518 -6.4368 -7.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6023 -6.2065 -7.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 -1.7808 0.8855 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC03989606 $$$$ ZINC03990173 -OEChem-08230709463D 56 59 0 1 0 0 0 0 0999 V2000 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6875 1.9866 1.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 3.4097 1.2922 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1013 3.8566 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 3.8113 2.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5427 3.4329 3.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 2.2342 4.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8853 1.8952 4.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9710 2.7350 4.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8737 3.9764 3.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 4.2854 3.3133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 5.8752 2.5709 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5981 6.1073 3.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 4.9926 3.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 2.3732 5.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1790 1.1112 5.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5745 0.8788 6.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6087 -0.4521 7.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3261 -0.6681 8.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4726 -1.9885 8.6295 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8502 -2.5623 7.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9320 -1.6313 6.5528 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1273 -4.0006 7.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5085 -4.4733 6.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7713 -5.8159 5.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6464 -6.6949 6.9011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2634 -6.2337 8.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0032 -4.8926 8.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9190 0.3727 9.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0257 3.8970 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8279 3.1023 0.2009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5293 -0.3651 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 -0.3814 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 -0.3556 -0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0039 1.9031 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 1.8868 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 4.8882 2.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5835 3.2940 3.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1747 1.5632 4.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9805 0.9548 5.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 6.9464 2.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8900 4.8501 4.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 1.1080 6.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9446 0.3174 5.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3094 0.8820 5.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8089 1.6726 7.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 -3.7888 5.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0707 -6.1823 4.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8492 -7.7457 6.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 -6.9250 8.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7046 -4.5338 9.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 0.4709 9.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2594 0.0700 10.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 1.3299 9.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 5.2140 0.5192 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 36 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 31 1 0 0 0 0 6 7 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 M CHG 1 56 -1 M END > ZINC03990173 $$$$ ZINC03990328 -OEChem-08230709463D 72 76 0 1 0 0 0 0 0999 V2000 -7.5616 5.1650 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0916 4.8916 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5131 3.7046 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9108 3.8852 -1.6269 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.7399 5.1468 -1.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2293 5.7903 -0.8805 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0561 5.7579 -3.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5801 4.9760 -4.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8784 5.5537 -5.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6486 6.9027 -5.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1240 7.6823 -4.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8266 7.1182 -3.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5397 2.4047 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2143 1.6676 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2395 0.4350 0.9237 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1303 -0.3466 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0863 -1.5568 1.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9574 -2.3493 1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 -1.9370 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9108 -0.7286 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0397 0.0646 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6412 -2.8032 0.6174 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7824 -3.6968 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 -3.2042 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0671 -3.9654 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0786 -3.0583 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1427 -2.6533 0.9755 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0745 -3.5357 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4771 -2.0527 1.1076 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6298 -0.8342 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -0.3875 1.8510 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 -0.1117 2.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7701 1.0538 2.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 2.2664 2.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7341 3.4502 2.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2231 3.4261 4.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4852 2.2132 4.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 1.0296 3.9717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4460 4.5913 4.6911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 5.8028 3.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 -1.6503 1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 -0.6871 0.6877 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4811 5.0215 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7944 6.1918 1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0259 4.4794 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7558 3.9219 -4.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2881 4.9507 -6.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8800 7.3493 -6.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9472 8.7349 -4.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4175 7.7279 -2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3591 1.7858 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6839 2.6083 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3949 2.2865 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0701 1.4640 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9339 -1.8789 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9227 -3.2915 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0596 -0.4066 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0716 1.0062 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2039 -3.8430 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3426 -2.3093 -1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -4.8470 -0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -4.2733 -1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0240 -3.5933 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 -2.1650 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1177 2.2851 1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5297 4.3945 2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8663 2.1944 5.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 0.0853 4.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0992 5.8191 3.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 5.8582 3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3760 6.6554 4.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5965 -1.8269 2.5208 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 48 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 41 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 40 71 1 0 0 0 0 41 42 2 0 0 0 0 41 72 1 0 0 0 0 M CHG 1 72 -1 M END > ZINC03990328 $$$$ ZINC03990329 -OEChem-08230709463D 73 77 0 1 0 0 0 0 0999 V2000 8.2966 -1.4991 7.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6450 -2.8332 7.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5175 -3.4408 6.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8875 -4.6086 6.4448 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6218 -4.7298 7.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0797 -3.6383 8.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9346 -5.8747 8.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5013 -6.9500 7.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 -8.0181 8.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -8.0196 9.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 -6.9542 10.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7113 -5.8826 9.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0020 -2.9075 4.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8951 -2.0753 4.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3545 -1.5696 3.0171 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4861 -0.8042 2.3052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8663 -0.2805 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9818 0.4976 0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 0.7551 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3394 0.2391 2.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2180 -0.5447 2.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 1.6047 0.0676 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0690 1.6532 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6946 3.0161 0.6621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3253 4.0199 -0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2992 3.8956 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3909 2.7116 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2620 1.9726 0.0558 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2875 2.6863 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.0467 0.1593 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2117 -0.2757 0.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0831 -0.7237 0.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 -1.1005 0.4549 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 -2.4348 0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 -3.0852 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2698 -4.4413 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 -5.1507 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -4.4991 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -3.1440 1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 -6.4847 0.6329 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7341 -7.0906 -0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0300 1.1976 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2830 0.4063 -0.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5502 -0.7087 7.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7268 -1.4928 8.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0839 -1.3309 6.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6671 -6.9480 6.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -8.8528 7.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -8.8563 10.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8963 -6.9617 11.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0405 -5.0517 10.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2625 -3.7399 4.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8804 -2.2823 5.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6346 -1.2429 4.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -2.7005 4.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8530 -0.4807 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2773 0.9055 -0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3539 0.4455 2.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9198 -0.9510 3.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9496 3.0383 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6694 3.2736 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9483 4.8950 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 4.7360 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 2.0265 -2.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 3.0487 -1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -2.5320 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8991 -4.9487 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -5.0514 2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5932 -2.6368 2.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5693 -8.1543 -0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 -6.6192 -0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4657 -6.9604 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9021 1.3903 1.0918 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 42 1 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 42 43 2 0 0 0 0 42 73 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC03990329 $$$$ ZINC03990336 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 2.8692 -0.6428 -10.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 -0.5066 -11.6313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4685 -1.0049 -11.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2678 -0.6709 -12.5231 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4805 0.0249 -13.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7105 0.1366 -12.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 0.5865 -14.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2641 0.3951 -15.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 0.9268 -16.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 1.6387 -17.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5322 1.8273 -16.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9445 1.3057 -15.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 -1.8020 -10.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 -0.8522 -9.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 -1.6080 -8.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -0.9106 -7.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 -1.5808 -5.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 -0.8695 -4.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6029 0.5093 -4.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 1.1792 -6.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6161 0.4729 -7.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 1.2827 -3.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 1.6435 -2.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2942 2.8085 -2.8009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4722 2.6860 -1.7693 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7213 1.5711 -1.1789 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 0.9359 -1.7696 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0127 1.0858 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7181 1.5718 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 2.7788 1.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 3.2269 2.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 2.4630 3.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 1.2536 2.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 0.8079 1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3641 3.9295 -3.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1747 3.9055 -4.6643 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4317 -1.5444 -10.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5189 0.2272 -10.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 -0.7098 -9.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -0.1643 -14.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6796 0.7831 -16.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 2.0493 -18.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2266 2.3843 -17.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9604 1.4539 -15.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 -2.3639 -9.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7859 -2.4935 -10.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3959 -0.2903 -9.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 -0.1607 -8.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9247 -2.6578 -5.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8755 -1.3908 -3.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2245 2.2559 -6.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2628 0.9970 -7.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9310 0.6709 -3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6552 2.1931 -4.1312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0099 1.4631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4255 3.3735 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 4.1717 3.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5166 2.8110 4.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1482 0.6566 3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9962 -0.1372 1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5288 4.9786 -3.6316 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 27 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03990336 $$$$ ZINC03990338 -OEChem-08230709463D 62 66 0 1 0 0 0 0 0999 V2000 -7.2137 -3.6643 6.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2745 -3.1858 7.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9378 -3.0702 7.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4748 -2.6172 8.6072 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4905 -2.4438 9.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6176 -2.7937 8.7760 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4085 -1.9519 10.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1707 -1.6255 11.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1017 -1.1614 12.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2548 -1.0303 13.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4843 -1.3576 12.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5679 -1.8173 11.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1077 -3.3976 6.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9793 -2.1530 5.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 -2.4634 4.1858 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9803 -1.4598 3.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 -0.2018 3.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3028 0.8166 2.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 0.5831 1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 -0.6695 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 -1.6928 2.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -0.9208 0.0085 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8573 -1.9574 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 -0.6514 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -0.3881 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0887 0.7105 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 1.7404 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 1.3081 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7405 3.0762 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8053 4.1026 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 5.4181 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 5.7136 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5105 4.6938 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0962 3.3762 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8649 -1.7735 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0874 -2.7070 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3314 -4.7453 6.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1841 -3.1837 6.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8048 -3.4099 5.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2694 -1.7316 10.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 -0.9043 13.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1949 -0.6706 14.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3808 -1.2526 13.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5283 -2.0720 11.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5900 -4.1948 5.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1164 -3.7238 6.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4970 -1.3559 5.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9706 -1.8268 5.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 -0.0191 4.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7220 1.7959 2.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 1.3805 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8136 -2.6723 1.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 -0.8332 -2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 -1.3145 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 0.3852 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 3.8724 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 6.2168 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 6.7431 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5648 4.9277 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 2.5801 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1924 -2.0026 -0.0396 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 2 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 29 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 36 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC03990338 $$$$ ZINC03990339 -OEChem-08230709463D 58 62 0 0 0 0 0 0 0999 V2000 -0.7652 -3.1188 8.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2696 -4.5405 8.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1702 -5.3007 7.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3072 -6.4995 7.9697 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 -6.4909 9.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 -5.2866 9.7466 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 -7.6185 10.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3643 -8.8246 9.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8598 -9.8711 10.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0215 -9.7306 11.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -8.5395 12.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2023 -7.4834 11.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 -4.8821 6.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -4.2617 5.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3375 -3.8647 4.1915 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 -3.2915 3.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5853 -3.1150 3.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5787 -2.5326 3.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 -2.1302 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 -2.3001 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -2.8822 2.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7563 -1.8556 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2786 -0.4264 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3620 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 1.8475 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 0.7798 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5839 0.8383 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 -0.1894 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1752 2.1454 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 3.5024 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5576 4.0610 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 3.2439 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 1.6265 0.0257 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8428 -3.1169 8.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2717 -2.5994 9.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5394 -2.6119 7.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -8.9370 8.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 -10.8035 9.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4059 -10.5542 12.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 -8.4362 13.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9469 -6.5540 11.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -4.1494 6.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -5.7540 5.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4907 -4.9944 5.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 -3.3898 6.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7962 -3.4332 4.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5665 -2.3953 3.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0901 -1.6790 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0622 -3.0188 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9841 -2.4932 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -1.9302 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8690 -0.6425 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 2.8916 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4151 4.1306 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 5.1337 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6870 3.5041 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 2.0316 -0.0269 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC03990339 $$$$ ZINC03990340 -OEChem-08230709463D 57 61 0 0 0 0 0 0 0999 V2000 5.6209 -3.1685 -8.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 -4.2305 -8.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3428 -4.6665 -7.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2140 -5.6088 -8.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1056 -5.7678 -9.4086 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1680 -4.9202 -9.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8876 -6.7156 -10.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8398 -7.5421 -9.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5621 -8.4285 -10.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3523 -8.4912 -11.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4140 -7.6706 -12.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6809 -6.7838 -11.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1370 -4.1787 -6.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 -5.0229 -5.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8614 -4.5603 -4.2917 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9287 -5.2078 -3.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2162 -6.2671 -4.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 -6.9238 -3.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0345 -6.5298 -2.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7393 -5.4713 -1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6878 -4.8111 -2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4774 -5.0413 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -3.9930 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 -2.6603 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -2.0510 -0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -2.9813 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9460 -4.2278 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 -5.5293 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9090 -6.5575 -0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -0.6726 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0158 1.3134 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 1.9757 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3142 0.6051 -0.0168 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 -2.1932 -9.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 -3.3756 -9.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0753 -3.1685 -7.9058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0076 -7.4910 -8.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2960 -9.0718 -9.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9233 -9.1839 -12.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2548 -7.7247 -13.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9485 -6.1441 -12.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8241 -3.1347 -6.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0706 -4.2684 -5.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3694 -6.0669 -5.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1229 -4.9332 -6.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4023 -6.5780 -5.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 -7.7486 -3.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 -7.0475 -1.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2413 -3.9872 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3902 -4.6274 0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 -5.9022 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5196 -2.1517 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 -2.7810 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.8533 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 3.0379 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -5.5819 -0.0214 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 11 2 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 30 34 1 0 0 0 0 30 31 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC03990340 $$$$ ZINC03990642 -OEChem-08230709463D 75 79 0 1 0 0 0 0 0999 V2000 -0.6801 16.3046 -0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3290 15.0474 -1.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 15.0511 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5170 13.7939 -2.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 13.7975 -3.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6306 14.3735 -4.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 15.0509 -5.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0473 15.4666 -6.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 15.2195 -6.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8872 14.5527 -5.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 14.1204 -4.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1741 13.4613 -2.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 13.2686 -2.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8098 12.5839 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 12.3517 -0.6655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8855 12.2134 -0.3568 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 12.4184 -0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7066 11.6056 0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6035 10.1092 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 9.3332 0.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7017 7.9795 0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4582 7.3514 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2818 8.1406 0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 9.5361 0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 7.5164 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 6.1645 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1244 5.3784 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3603 5.9565 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9144 4.8813 0.4893 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 4.0292 0.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 3.4893 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8058 1.9673 -0.2096 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3236 1.5596 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3958 1.3783 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -0.1264 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5743 -0.8118 -1.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 -2.1918 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 -2.8869 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5317 -2.2018 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4555 -0.8215 0.9071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5667 1.6119 -1.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0357 0.9549 -2.3248 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7451 16.3020 -0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 16.3186 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4390 17.1888 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 15.0334 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5702 14.1632 -1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7396 15.0651 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4070 15.9353 -2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9433 13.7799 -3.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2759 12.9097 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 15.2456 -5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6870 15.9906 -7.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0931 15.5534 -7.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9462 14.3660 -5.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4974 11.5837 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2602 13.3461 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9461 12.4780 -0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 11.9901 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5603 11.8514 1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7166 9.8132 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 7.3909 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 10.1504 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 8.1095 0.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0107 5.6913 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2789 3.9050 -0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 3.7462 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 1.7163 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 1.7089 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -0.2690 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 -2.7270 -2.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 -3.9653 -0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5127 -2.7449 1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3768 -0.2863 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 2.0252 -1.6158 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 3 48 1 0 0 0 0 3 49 1 0 0 0 0 4 5 1 0 0 0 0 4 50 1 0 0 0 0 4 51 1 0 0 0 0 5 13 2 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 52 1 0 0 0 0 8 9 1 0 0 0 0 8 53 1 0 0 0 0 9 10 2 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 19 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 61 1 0 0 0 0 21 22 1 0 0 0 0 21 62 1 0 0 0 0 22 28 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 64 1 0 0 0 0 26 27 2 0 0 0 0 26 65 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 41 1 0 0 0 0 34 35 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 37 71 1 0 0 0 0 38 39 2 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 40 74 1 0 0 0 0 41 42 2 0 0 0 0 41 75 1 0 0 0 0 M CHG 1 75 -1 M END > ZINC03990642 $$$$ ZINC03990643 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 3.9852 2.8848 3.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6428 2.3883 3.4729 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3384 1.8968 4.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6276 0.4196 4.8917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 -0.4930 4.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8492 -1.8334 4.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1174 -2.3080 5.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 -1.3800 5.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8674 -0.0031 5.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4101 -1.8509 5.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6467 -3.1890 5.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6431 -4.1109 5.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3885 -3.6849 5.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 -4.9433 4.6647 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.9088 -5.4421 5.5234 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2291 -5.8211 5.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3361 -7.3242 5.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3798 -8.0014 5.6402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6878 2.3837 2.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5573 2.0284 2.7968 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0123 2.8078 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1770 2.7120 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9132 3.2544 -1.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6152 3.4391 -2.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5498 3.9904 -3.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 4.3677 -2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1057 4.1940 -1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 3.6350 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1865 3.3481 0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 2.1637 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 0.6629 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 0.1147 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1478 -0.3699 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4373 -0.8679 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1659 -0.8914 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6069 -0.4120 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3194 0.0912 -1.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 3.9701 3.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7052 2.4443 3.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2458 2.6096 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9555 2.4241 5.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2856 2.0723 5.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6430 -0.1309 4.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0598 -2.5289 4.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6371 0.7159 5.4995 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1963 -1.1514 5.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6241 -3.5443 6.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9506 -5.4137 5.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4374 -5.4304 6.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6503 3.1471 -2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3205 4.1337 -4.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5212 4.8020 -3.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0757 4.4910 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 2.6696 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 2.3306 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 0.4961 -1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 0.1571 0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5769 -0.3557 1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8742 -1.2422 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1721 -1.2839 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1762 -0.4303 -2.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 0.4658 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4938 -7.9107 6.2776 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 19 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 13 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 63 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC03990643 $$$$ ZINC03991027 -OEChem-08230709463D 69 72 0 1 0 0 0 0 0999 V2000 -0.0159 5.6166 8.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4525 5.7220 7.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1343 4.4881 7.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 4.4802 7.5086 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5958 5.1457 6.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8861 3.0591 7.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 2.6338 5.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8576 1.9964 6.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 1.6056 4.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5738 1.8530 3.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 2.4978 3.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5367 2.8819 4.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 1.4695 2.6396 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 1.7567 1.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4185 1.2545 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 1.4342 -1.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 2.5775 -1.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 2.3582 -2.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1321 1.0334 -2.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 0.4791 -1.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9852 -0.9061 -1.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 -1.9023 -2.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5028 -3.1937 -1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 -3.5015 -0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2043 -2.5122 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9593 -1.2196 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7171 -4.7744 -0.0536 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9898 -5.7427 -1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2303 -7.0861 -0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1726 -7.9513 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3924 -9.1815 0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -9.5510 0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7300 -8.6882 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5094 -7.4557 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3277 3.8679 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 4.9513 8.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9291 5.1757 9.7169 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0282 5.4054 9.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 4.8116 7.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5042 6.5578 8.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 5.9332 6.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 6.5270 8.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9453 3.0354 6.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6979 2.3779 7.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 1.8044 7.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 1.1075 5.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 2.6956 2.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 3.3799 4.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5148 2.8331 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 1.2571 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2097 0.1972 0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 1.8205 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 3.0728 -3.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7048 0.5434 -3.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 -1.6628 -3.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 -3.9660 -2.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1844 -2.7556 1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7479 -0.4506 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8758 -5.4427 -1.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1379 -5.8094 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -7.6644 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5654 -9.8555 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8438 -10.5137 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7294 -8.9769 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3364 -6.7816 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7048 3.8649 -1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8605 4.7066 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3438 3.9656 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7028 5.1218 8.3998 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 36 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 6 44 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 36 37 2 0 0 0 0 36 69 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC03991027 $$$$ ZINC03991059 -OEChem-08230709463D 70 74 0 0 0 0 0 0 0999 V2000 1.6910 0.2601 -8.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 -0.1007 -7.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 0.7943 -7.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 0.4703 -6.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6445 -0.7615 -6.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 -1.6616 -6.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4837 -1.3253 -7.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7957 -1.1130 -5.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1394 -2.3188 -4.8625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1903 -2.2602 -4.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5843 -1.0127 -3.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7074 -0.2367 -4.7049 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7331 1.1577 -4.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 1.9276 -4.3382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7207 3.3008 -4.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7837 3.9098 -5.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 3.1461 -5.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7988 1.7719 -5.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9767 -0.4450 -3.0788 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.6001 -2.0221 -2.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8269 -1.7768 -1.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2393 -0.6466 -1.4504 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4660 -2.8130 -1.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6065 -2.5848 -0.2469 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.1465 -3.5625 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3212 -4.7055 0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9276 -4.6049 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1576 -5.6735 1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7629 -6.8535 1.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1518 -6.9628 1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9304 -5.8941 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7415 -8.1210 2.0586 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1698 -8.1628 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9989 -7.9055 2.0514 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5816 -7.7252 2.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9053 -8.9873 2.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 -9.1595 3.8342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0031 -10.3195 4.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 -11.3024 3.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 -11.1276 2.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5663 -9.9702 1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 0.7615 -7.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1134 -0.6462 -9.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3621 0.9259 -9.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4991 1.7486 -8.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 1.1700 -6.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6127 -2.6176 -5.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 -2.0192 -7.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8675 1.4529 -3.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 3.8999 -4.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8035 4.9841 -5.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6502 3.6245 -6.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6092 1.1759 -5.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8564 -2.6731 -3.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8319 -2.4985 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1362 -3.7167 -1.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2005 -3.5388 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4537 -3.6890 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0806 -5.5932 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0072 -5.9775 1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5234 -7.9902 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5097 -9.1403 2.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5656 -7.3897 2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2643 -7.5005 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3071 -6.8997 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8796 -8.3897 4.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 -10.4562 5.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1797 -12.2070 3.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6806 -11.8955 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 -9.8336 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 34 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > ZINC03991059 $$$$ ZINC03991084 -OEChem-08230709463D 69 74 0 0 0 0 0 0 0999 V2000 -5.0948 -12.8963 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 -12.6788 1.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2391 -11.4132 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0977 -10.4042 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -9.1187 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 -8.8307 0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4170 -9.8472 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8972 -11.1326 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0580 -12.1240 1.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 -11.7649 1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7758 -7.4539 0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5201 -7.0960 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -5.8206 0.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6361 -5.2828 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 -6.3024 0.3313 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 -6.1976 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 -6.4641 1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9197 -6.3548 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6747 -5.9916 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0579 -5.7306 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 -5.8326 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 -3.5683 0.0125 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 -2.8904 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4340 -1.3923 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5158 -0.8463 -0.3921 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6951 -0.6590 -0.3969 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 0.7398 -0.4226 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7121 1.4496 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 0.7908 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 0.9910 0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7340 1.8213 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6934 1.9934 2.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9343 1.3652 2.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2412 0.5422 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2915 0.3255 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5807 -0.5010 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 -0.7004 -1.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 -0.0460 -1.5792 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3802 -0.2680 -2.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7016 -1.0804 -3.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9453 -1.7042 -3.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8961 -1.5307 -2.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3088 -12.6357 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 -13.9455 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 -12.2736 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1376 -10.6257 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -8.3350 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3756 -9.6294 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 -11.3685 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3518 -11.0062 2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8639 -12.6460 2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -6.7521 2.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4041 -6.5573 2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7483 -5.9111 0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6503 -5.4471 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 -5.6284 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1051 -3.3155 -1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2513 -3.1406 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 -1.0998 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 2.5240 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7805 2.3193 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4887 2.6326 3.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6669 1.5298 3.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2098 0.0670 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5430 -0.9864 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4097 0.2040 -2.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9752 -1.2461 -4.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 -2.3411 -4.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8521 -2.0253 -2.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 15 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 38 2 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 42 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 42 2 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 M END > ZINC03991084 $$$$ ZINC03991112 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 3.0066 8.9620 -5.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 7.5681 -5.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 6.8916 -4.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 5.6317 -4.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 4.9180 -3.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 3.6384 -3.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 3.0658 -4.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 3.7782 -5.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 5.0599 -5.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 1.7652 -4.3089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 0.6520 -4.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -0.3497 -4.6768 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 0.0529 -3.9804 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9121 1.3377 -3.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 2.3261 -2.8110 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 1.0750 -2.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 1.7102 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 2.8696 -1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 0.9903 -1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5500 1.6076 -0.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5475 0.8938 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4582 -0.5746 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2265 -1.2111 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 -2.5969 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2542 -3.3805 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5316 -2.8051 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6627 -1.3948 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9340 -0.8176 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0313 -1.6195 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9060 -3.0068 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6851 -3.6010 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 0.5961 -5.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 1.6454 -5.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 1.5844 -6.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 0.4914 -7.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -0.5497 -7.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -0.5037 -6.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 8.8703 -4.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 9.4780 -6.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 9.5307 -4.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0511 6.9995 -6.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 7.6598 -5.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 5.3636 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 3.0828 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 3.3315 -6.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 5.6158 -6.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 0.6556 -3.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 0.2816 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5199 0.0448 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4421 1.3783 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3245 -0.6227 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1768 -3.0665 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1504 -4.4554 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0446 0.2567 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0114 -1.1730 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7908 -3.6203 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6033 -4.6779 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 2.5012 -4.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 2.3937 -6.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 0.4504 -7.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -1.4000 -7.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -1.3170 -6.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC03991112 $$$$ ZINC03991147 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 16.1503 -3.3240 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7495 -2.9011 1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8979 -3.7357 1.4592 O 0 0 0 0 0 0 0 0 0 0 0 0 14.4478 -1.5971 1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1894 -1.2855 1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8543 -1.3954 3.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5945 -1.0874 3.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6344 -0.6577 2.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9655 -0.5442 1.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2527 -0.8625 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8344 -0.1110 0.6122 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8117 0.0604 1.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -0.2563 2.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4228 -0.2087 3.9851 N 0 3 0 0 0 0 0 0 0 0 0 0 7.7928 -1.1889 4.3399 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3892 0.8107 4.6509 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4229 0.5288 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 -0.9013 0.7666 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -0.0827 0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8028 -0.7845 0.0839 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 -2.1523 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7828 -2.8027 -0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8416 -4.1809 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9851 -4.9188 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 -4.2809 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0015 -2.9032 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8395 1.2903 0.2912 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6845 1.9365 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3237 3.1684 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1825 3.8041 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3994 3.2155 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 1.9891 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8957 1.3481 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7445 0.1225 -0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9093 -0.6619 -1.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8166 -0.4275 -2.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5667 0.5837 -3.4918 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4060 1.3638 -2.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4950 1.1344 -1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4795 0.8101 -4.8297 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5956 -0.0308 -5.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8469 -2.9515 1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2032 -4.4121 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4139 -2.9142 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5959 -1.7274 3.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3416 -1.1749 4.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5195 -0.7800 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4702 1.1909 0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9962 1.0666 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4491 -2.2280 -1.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5549 -4.6852 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0325 -5.9976 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -4.8629 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 -2.4066 1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6106 1.8109 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9347 3.6284 1.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9013 4.7618 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 3.7126 -1.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 1.5320 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1737 0.3904 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3287 -1.4521 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1633 -1.0345 -3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9898 2.1509 -3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1485 1.7418 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5810 0.0799 -5.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6208 0.2555 -6.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9109 -1.0693 -5.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 7 46 1 0 0 0 0 8 13 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 M CHG 2 14 1 16 -1 M END > ZINC03991147 $$$$ ZINC03991196 -OEChem-08230709463D 68 72 0 0 0 0 0 0 0999 V2000 7.9273 1.5198 -3.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0507 0.5417 -4.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 0.5911 -3.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 -0.3307 -4.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -0.2842 -4.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 0.6917 -3.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 1.6206 -2.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3222 1.5637 -2.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6694 0.7452 -2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 -0.1976 -2.8617 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3599 0.1818 -2.3846 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2558 1.3909 -1.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0399 1.7934 -2.0585 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 3.0177 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 3.8983 -2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 5.1050 -2.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 5.4329 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2670 4.5509 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7072 3.3463 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 6.6187 -0.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 7.4782 -1.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5456 2.3229 -1.1240 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 1.1462 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1591 1.7456 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1262 2.8590 -0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 1.0447 -0.6731 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4689 1.6020 -0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5461 0.8865 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4563 -0.5857 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6092 -1.3589 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5206 -2.7355 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2950 -3.3543 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1443 -2.5947 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2202 -1.2119 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 -3.2086 0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9261 -4.5646 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7535 -5.1798 1.6447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7420 -6.5584 1.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8915 -7.3252 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0585 -6.7146 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0759 -5.3364 -0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5811 2.5171 -3.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9335 1.4204 -2.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9359 1.3681 -4.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 -1.0853 -5.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8155 -1.0015 -4.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 2.3800 -1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 2.2793 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0038 3.6413 -3.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9926 5.7919 -3.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 4.8068 1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3468 2.6596 0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1548 8.3878 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 6.9674 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9016 7.7351 -2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0866 0.9229 -2.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6609 0.2274 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3366 0.1545 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5084 1.3690 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5685 -0.8790 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4120 -3.3321 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2327 -4.4325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3260 -0.6201 0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6319 -4.5814 2.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6117 -7.0378 2.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8774 -8.4029 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1750 -7.3158 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2057 -4.8599 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 8 48 1 0 0 0 0 9 13 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 3 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > ZINC03991196 $$$$ ZINC03991236 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 6.6448 14.5942 2.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0053 13.2540 2.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6448 13.0919 2.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0529 11.8678 2.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8300 10.7914 1.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2029 10.9603 1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7813 12.1911 2.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 9.4770 1.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9184 9.2370 1.6009 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 7.9846 1.3891 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 7.3452 1.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 8.2710 1.5927 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2359 8.0413 1.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9172 8.2569 2.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2770 8.0242 2.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9617 7.5879 1.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2868 7.3777 0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9260 7.6032 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1030 5.6173 1.1135 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3815 5.0977 0.9076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 3.6106 0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3576 2.9654 0.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 2.9974 0.4866 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 1.6149 0.2647 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 1.0440 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 1.8468 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 3.1064 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 3.8518 -1.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2291 3.3611 -1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4858 2.1131 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4466 1.3535 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7581 1.6369 -1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7811 2.4733 -1.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1153 1.7849 -1.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5735 0.9668 -2.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7949 0.3311 -2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5630 0.5221 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1074 1.3447 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8834 1.9759 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9695 14.6487 3.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5060 14.7176 2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9216 15.3856 2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0448 13.9255 2.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9909 11.7426 2.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8104 10.1304 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8427 12.3242 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3838 8.6024 3.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8068 8.1875 3.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0256 7.4105 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8243 7.0372 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3994 7.4385 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 5.6177 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8184 5.3404 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3233 3.5133 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1495 -0.0197 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 3.4945 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7440 4.8237 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 3.9513 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 0.3827 -0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8050 3.4181 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5727 2.6646 -2.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9753 0.8211 -3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1507 -0.3119 -3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5190 0.0284 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7076 1.4939 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5275 2.6186 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 12 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 3 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 37 1 0 0 0 0 36 63 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC03991236 $$$$ ZINC03991300 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 0.1158 13.8535 -2.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7283 12.6106 -1.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 11.6090 -2.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 10.4686 -2.7792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 10.3286 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3922 11.3382 -0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6137 12.4741 -0.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0635 9.1726 -1.6144 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4353 9.0855 -1.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7529 7.8224 -1.5427 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 7.1222 -1.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 7.8935 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 7.3785 -1.1947 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 5.6024 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 4.9336 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 5.5930 -0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 3.6029 -0.5432 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 2.9812 -0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 1.6828 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 0.8810 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 0.3489 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 -0.3143 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 0.2337 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 -0.3966 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 -1.5625 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -2.1079 1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 -1.4926 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 0.5829 -1.8510 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.3724 10.2032 -1.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8945 11.4313 -2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7726 12.4697 -2.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1295 12.2988 -2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6082 11.0806 -1.9288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7374 10.0356 -1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9911 13.3264 -2.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4317 14.5516 -3.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4168 14.6005 -2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 14.2507 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0578 13.6084 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 11.7184 -3.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3006 9.6869 -3.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0865 11.2339 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 13.2582 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 5.1779 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 5.4411 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 3.0757 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 1.1983 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 0.4096 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 1.1460 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 0.0230 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 -2.0493 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -3.0182 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -1.9196 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8388 11.5665 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4043 13.4188 -2.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6642 10.9517 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1104 9.0886 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7068 14.9260 -2.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9358 14.3769 -4.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2259 15.2865 -3.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 12 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC03991300 $$$$ ZINC03991973 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 13.5886 -7.9801 7.3357 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0981 -6.8085 6.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0473 -6.7593 5.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7562 -5.5039 4.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6230 -4.4433 5.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7606 -5.1550 6.4593 S 0 0 0 0 0 0 0 0 0 0 0 0 12.4819 -3.2377 4.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5227 -2.9921 3.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6377 -3.9576 3.5445 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7130 -5.1999 4.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9076 -6.0542 3.7290 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5761 -3.6391 2.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0634 -3.9134 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1872 -4.3336 1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2508 -3.6918 0.1349 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7039 -3.9468 -1.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9713 -3.6157 -2.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9931 -2.5193 -2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0584 -1.6385 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1452 -0.6110 -0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -0.4550 -1.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0833 -1.3292 -2.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9982 -2.3587 -3.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -1.1700 -3.8539 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1003 -2.1026 -4.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 0.5567 -1.7168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3840 1.4160 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3073 2.4696 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 2.2359 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 3.2023 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 4.4025 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 4.6364 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5393 3.6699 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2100 -7.9593 5.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1765 -8.5511 4.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3992 -9.6712 3.9581 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6453 -10.2001 4.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6705 -9.6142 6.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4484 -8.4972 6.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4582 -7.6789 7.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7975 -8.3137 8.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8649 -8.7950 6.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4317 -2.0042 3.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3078 -2.5866 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7020 -4.2562 2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3523 -3.3557 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0782 -4.1434 -3.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8266 -1.7598 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1990 0.0715 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9438 -3.0374 -3.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2794 -1.8629 -5.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0449 -2.0450 -5.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9664 -3.1112 -4.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3626 1.8957 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2835 0.8298 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 1.2981 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 3.0196 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 5.1556 -0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7327 5.5739 -1.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4922 3.8526 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7612 -8.1364 3.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3761 -10.1333 2.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0349 -11.0742 4.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0798 -10.0315 7.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4676 -8.0408 7.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 4 10 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 3 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03991973 $$$$ ZINC03991978 -OEChem-08230709463D 61 65 0 0 0 0 0 0 0999 V2000 4.8290 -15.5723 -5.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6625 -14.7711 -4.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7758 -14.3513 -3.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6230 -13.6163 -2.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -13.3004 -2.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2437 -13.7244 -2.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 -14.4556 -3.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 -12.4992 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1632 -11.1063 -1.1222 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0177 -10.2397 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 -8.8722 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8361 -7.9894 0.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -8.4719 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7613 -9.8483 2.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -10.7238 1.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -7.5314 3.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 -6.2883 2.9214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 -5.9230 1.7097 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4764 -4.6213 1.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -3.7658 2.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8299 -4.2285 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7345 -2.7686 0.0378 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 -2.0644 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7093 -0.7614 -0.5996 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -0.0830 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5494 -0.7238 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6360 -2.1545 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2716 -2.8031 1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 0.1214 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 1.4643 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 1.6357 -0.0863 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 2.5218 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5566 2.1847 1.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 3.1771 2.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1494 4.5031 1.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9493 4.8437 1.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0443 3.8616 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -16.6347 -5.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 -15.3698 -6.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7629 -15.2920 -6.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7649 -14.5977 -4.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4928 -13.2886 -1.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2546 -13.4813 -2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5268 -14.7834 -4.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -12.7022 -0.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -12.7790 -0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0721 -8.5002 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 -6.9262 0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 -10.2254 3.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9317 -11.7879 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 -7.8769 4.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -6.6071 1.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 -4.6613 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4321 -4.5976 -0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6231 -2.5901 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3713 -0.2957 1.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7947 1.1496 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3884 2.9180 2.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 5.2758 2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7204 5.8807 0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1078 4.1288 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 3 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 27 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 31 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 2 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > ZINC03991978 $$$$ ZINC03991979 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 4.8628 -14.7591 -6.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7092 -13.6569 -5.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -13.2035 -4.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -12.1924 -4.0439 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 -11.6353 -3.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6877 -12.0854 -3.8004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8284 -13.0994 -4.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 -10.5331 -2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -11.1016 -1.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 -10.2371 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 -8.8705 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 -7.9894 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -8.4719 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 -9.8483 2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 -10.7257 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -12.0660 1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8146 -12.4966 2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -7.5314 3.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -6.2892 2.9216 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -5.9262 1.7114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 -4.6251 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 -3.7683 2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -4.2346 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 -2.7750 0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -2.0689 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 -0.7662 -0.6018 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 -0.0897 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -0.7326 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -2.1631 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 -2.8133 1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 0.1106 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 1.4536 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 1.6281 -0.0859 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 2.5093 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 2.1698 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4778 3.1605 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 4.4870 1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 4.8298 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 3.8495 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 -14.3256 -7.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 -15.3358 -6.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9918 -15.4134 -6.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 -13.6390 -5.4365 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 -11.8380 -3.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5623 -11.6471 -3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8128 -13.4538 -4.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -9.9560 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 -9.8793 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -8.4961 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 -6.9262 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -10.2258 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 -12.0786 3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 -12.1546 3.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -13.5850 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -7.8761 4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 -6.6113 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 -4.6697 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -4.6031 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 -2.5930 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 -0.3081 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 1.1344 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 2.8996 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 5.2583 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 5.8672 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 4.1184 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 2 3 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 33 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03991979 $$$$ ZINC03991980 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 3.8146 -12.4966 2.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 -12.0660 1.4350 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9027 -10.7257 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7555 -9.8483 2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -8.4719 2.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8302 -7.9894 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 -8.8705 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 -10.2371 -0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -11.1016 -1.1316 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2738 -10.5331 -2.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4297 -11.6521 -3.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 -11.0526 -4.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4118 -10.8344 -5.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 -10.2796 -6.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7625 -9.9530 -7.3746 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8983 -10.1764 -6.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7906 -10.7260 -5.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -7.5314 3.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2662 -6.2892 2.9216 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6609 -5.9262 1.7114 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 -4.6251 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 -3.7683 2.2052 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8133 -4.2346 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 -2.7750 0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 -2.0689 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 -0.7662 -0.6018 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6323 -0.0897 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 -0.7326 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6158 -2.1631 0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 -2.8133 1.0130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5115 0.1106 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4043 1.4536 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1888 1.6281 -0.0859 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3706 2.5093 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5831 2.1698 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4778 3.1605 2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1808 4.4870 1.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 4.8298 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0770 3.8495 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 -12.1546 3.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -13.5850 2.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 -12.0786 3.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -10.2258 3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 -6.9262 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0714 -8.4961 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3763 -9.9560 -2.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 -9.8793 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3272 -12.2292 -3.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5584 -12.3059 -3.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4407 -11.0937 -5.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -10.1047 -7.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -9.5229 -8.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8698 -9.9213 -7.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6779 -10.9005 -4.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 -7.8761 4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 -6.6113 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 -4.6697 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4139 -4.6031 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 -2.5930 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3933 -0.3081 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8183 1.1344 1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 2.8996 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8868 5.2583 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 5.8672 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1424 4.1184 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 7 2 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 2 3 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 33 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03991980 $$$$ ZINC03991985 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -3.1926 13.7713 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9768 12.2804 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6651 11.5939 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4672 10.2263 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5819 9.5452 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8889 10.2324 -1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 11.5993 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 8.0543 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 7.3866 0.1554 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 6.0274 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3971 5.3535 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 3.9749 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 3.2534 0.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7505 3.9324 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7680 5.3145 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9356 5.9786 0.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1048 5.1842 0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5243 1.7793 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3915 1.1491 0.1903 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 1.7921 0.7098 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0586 1.1839 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 0.0796 0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 1.8781 1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3327 1.0187 1.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 0.1422 2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7032 -0.6442 1.9013 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4707 -0.6037 0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 0.2742 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0608 1.1176 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7500 1.9135 -0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1416 0.1935 -1.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1638 -0.6932 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9233 -1.4761 0.2893 S 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 1.0654 -2.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7429 1.1498 -3.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5951 1.9675 -4.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 2.6939 -4.7695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9017 2.6098 -4.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0600 1.7998 -3.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2441 14.2807 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 14.0578 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5868 14.0537 1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 12.1260 2.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2234 9.6900 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9741 9.7009 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 12.1357 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6552 7.7679 0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9727 7.7718 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4862 5.9101 -0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 3.4528 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6631 3.3786 0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9638 5.8365 0.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2798 4.5574 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9626 4.5529 1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4487 1.2240 0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 2.6750 1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3145 2.8174 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 2.0803 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 0.0914 2.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9383 -0.8808 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9024 0.5797 -2.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 2.0371 -4.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5530 3.3294 -5.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7390 3.1794 -4.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0201 1.7352 -2.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 19 2 3 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 29 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 27 33 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 30 2 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 65 1 0 0 0 0 M END > ZINC03991985 $$$$ ZINC03991997 -OEChem-08230709463D 64 67 0 0 0 0 0 0 0999 V2000 6.0337 7.6246 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2010 8.7563 0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9635 10.0764 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8676 8.8622 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 7.5894 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 7.6883 -0.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9563 6.6333 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 6.6649 -1.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 5.5960 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7764 4.4821 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4543 4.4560 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 5.5259 0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7031 3.3318 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3294 1.9129 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5178 1.2037 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5266 2.0907 0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 3.3864 -0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8869 1.7653 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2803 0.4373 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6222 0.1201 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5743 1.1225 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1860 2.4455 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8454 2.7697 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3762 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 0.0832 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 -0.6627 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 -1.2544 1.5193 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 -0.5280 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4351 0.1057 -0.2323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 -1.7905 0.6991 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 -2.3997 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0449 -3.8042 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -4.9137 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -6.0016 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2015 -5.4920 2.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3291 -4.1612 2.3482 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4905 6.6841 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2202 7.8341 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9836 7.5491 0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 8.5467 1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3703 10.8827 1.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9135 10.0009 1.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1500 10.2860 -0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0547 8.9832 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 9.7234 0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8642 7.4684 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6067 6.7282 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5477 7.5278 -1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 5.6213 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7332 3.5968 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2713 5.5046 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 0.1306 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 -0.3463 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9286 -0.9122 0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6232 0.8716 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9319 3.2261 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5428 3.8032 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8096 1.9776 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0262 -2.2957 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 -2.4253 -0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 -1.8115 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4697 -4.9637 -0.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 -7.0422 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3655 -6.0575 3.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 3 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 36 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 M END > ZINC03991997 $$$$ ZINC03992303 -OEChem-08230709463D 64 67 0 0 0 0 0 0 0999 V2000 4.1306 11.2359 1.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 11.1956 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 11.2725 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5376 9.9103 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 9.7956 0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 8.4877 0.2352 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0177 7.7997 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0468 8.6616 0.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 6.3277 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 5.7192 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 4.3679 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 3.5520 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4817 2.1515 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 1.3874 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 1.9734 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 3.3271 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 4.1474 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9738 5.5514 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 6.1402 0.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2128 10.9335 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 11.2985 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 12.4364 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 12.9090 0.5515 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7441 12.9732 2.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3606 12.4256 4.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8767 12.9335 5.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 13.9837 5.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 14.5277 4.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 14.0305 2.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2989 14.4795 6.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 13.7964 7.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6521 14.4717 8.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4086 12.3378 7.4899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 13.8474 7.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 14.4110 6.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6978 12.1656 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4531 11.1811 2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8172 10.3898 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 12.0418 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 11.2438 -1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8399 12.2022 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 10.4264 -0.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 6.3356 0.3974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4969 3.9175 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4535 1.6829 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 0.3110 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7808 1.3449 0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 3.7681 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6510 6.2983 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 11.7984 -0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6665 10.6317 -0.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6271 10.5050 2.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 11.6004 2.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 11.6073 4.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 12.5149 6.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8838 15.3429 3.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 14.4539 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7316 14.3596 8.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3240 14.0054 9.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 15.5312 8.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0185 11.8942 6.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0319 11.7848 8.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4977 12.2953 7.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 13.2668 8.8589 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 39 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 8 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 34 35 2 0 0 0 0 34 64 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC03992303 $$$$ ZINC03992455 -OEChem-08230709463D 83 88 0 1 0 0 0 0 0999 V2000 4.2525 0.7160 4.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9448 1.9798 3.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0347 2.1331 2.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4320 1.0227 2.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 -0.2407 2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 -0.3944 3.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4395 1.1899 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 1.1511 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2097 1.3136 -1.3278 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8836 2.6530 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9643 3.1105 -2.8054 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9004 3.2652 -2.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 2.0559 -3.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3324 2.0298 -4.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5101 1.0697 -5.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5199 0.1178 -5.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 0.1461 -4.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 1.1144 -3.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7126 -0.9188 -6.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8962 -0.9811 -7.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0843 -1.9507 -8.5415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 -2.8634 -8.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 -2.8368 -8.1233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 -1.8593 -7.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 -1.8311 -6.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4913 -2.7481 -6.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 -3.7134 -7.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 -3.7674 -8.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 4.4214 -3.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6128 4.8784 -4.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 6.1723 -5.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 7.1621 -4.0987 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 6.7930 -3.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3323 5.4919 -2.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 8.3853 -4.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1838 9.1615 -3.1998 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 8.7829 -5.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 9.4042 -4.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3089 9.7679 -6.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9104 9.5280 -7.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6956 8.9177 -7.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8736 8.5438 -6.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6221 0.2310 -1.8747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8279 -0.8709 -1.4098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2829 0.3874 -3.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3999 1.4692 -3.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 0.5961 5.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4156 2.8474 4.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7943 3.1205 2.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2613 -1.1080 2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8896 -1.3818 4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 2.1467 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 0.3817 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6856 0.1943 -0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9049 1.9593 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 2.6278 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 3.3488 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 2.7648 -5.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 1.0526 -6.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1314 -0.5886 -4.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 1.1375 -2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6818 -0.2689 -7.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0161 -1.9805 -9.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2801 -3.6085 -9.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3025 -1.0885 -5.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 -2.7265 -6.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0691 -4.4294 -7.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0218 -4.5211 -9.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5958 4.2664 -4.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5427 5.0576 -3.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 4.1055 -5.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 5.9740 -5.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9653 6.5562 -5.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 6.6453 -3.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 7.5847 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 5.1557 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2742 5.6648 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 9.5960 -3.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2584 10.2447 -5.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5505 9.8182 -8.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 8.7333 -8.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9256 8.0674 -6.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9679 -0.6719 -3.5210 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 47 1 0 0 0 0 2 3 2 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 49 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 50 1 0 0 0 0 6 51 1 0 0 0 0 7 8 1 0 0 0 0 7 52 1 0 0 0 0 7 53 1 0 0 0 0 8 9 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 58 1 0 0 0 0 15 16 1 0 0 0 0 15 59 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 60 1 0 0 0 0 18 61 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 62 1 0 0 0 0 21 22 1 0 0 0 0 21 63 1 0 0 0 0 22 23 2 0 0 0 0 22 64 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 65 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 28 2 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 30 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 78 1 0 0 0 0 39 40 1 0 0 0 0 39 79 1 0 0 0 0 40 41 2 0 0 0 0 40 80 1 0 0 0 0 41 42 1 0 0 0 0 41 81 1 0 0 0 0 42 82 1 0 0 0 0 43 44 2 0 0 0 0 43 45 1 0 0 0 0 45 46 2 0 0 0 0 45 83 1 0 0 0 0 M CHG 1 83 -1 M END > ZINC03992455 $$$$ ZINC03992456 -OEChem-08230709463D 81 85 0 1 0 0 0 0 0999 V2000 4.4771 -0.1162 5.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4669 0.7515 4.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3413 1.5081 4.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 1.3973 5.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 0.5338 6.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3620 -0.2266 6.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 2.2225 4.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 1.5305 3.9421 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 1.7041 2.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 2.7701 1.9444 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5386 2.4936 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2009 4.1001 2.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0610 4.6535 2.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3461 5.8723 3.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3593 6.5444 3.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9118 5.9762 3.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 4.7592 3.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 7.8430 4.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8839 8.3877 4.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 9.6792 4.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 10.2612 5.5140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 10.2236 4.7523 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 11.4082 5.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7533 12.3979 5.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0575 13.5652 6.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3373 13.7574 6.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3053 12.7659 6.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9952 11.5978 5.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6689 15.0154 7.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9463 15.2070 7.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2508 16.3816 8.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2877 17.3632 8.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 17.1761 8.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7025 16.0077 7.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3043 2.8741 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 4.0207 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9537 4.1246 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3774 2.8120 -2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5267 1.6654 -1.7441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 1.5615 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8402 0.7341 4.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1067 0.6471 5.5290 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6303 -0.0418 3.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 0.0043 2.1708 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3564 -0.7076 5.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3383 0.8381 4.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 2.1860 3.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3684 0.4505 6.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3701 -0.9043 7.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4294 2.3631 5.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 3.1936 4.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4679 2.0183 2.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 0.7597 1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 4.1312 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3302 6.3046 2.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 6.4891 4.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 4.3192 3.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 8.3596 4.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6479 7.8712 3.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 9.7930 4.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7633 12.2505 5.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 14.3321 6.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2973 12.9126 7.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7448 10.8295 5.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6978 14.4395 7.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2416 16.5330 9.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5291 18.2791 9.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 17.9455 8.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7096 15.8624 7.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7470 3.0664 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 3.8283 0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8531 4.9558 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 4.3169 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 4.9414 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 2.8861 -3.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 2.6197 -2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5246 1.8578 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8285 0.7303 -2.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 0.7447 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7792 1.3692 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -0.7914 3.7443 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 45 1 0 0 0 0 2 3 2 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 56 1 0 0 0 0 17 57 1 0 0 0 0 18 19 2 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 59 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 60 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 35 40 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 38 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 39 1 0 0 0 0 38 75 1 0 0 0 0 38 76 1 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 43 44 2 0 0 0 0 43 81 1 0 0 0 0 M CHG 1 81 -1 M END > ZINC03992456 $$$$ ZINC03992855 -OEChem-08230709463D 68 74 0 1 0 0 0 0 0999 V2000 4.7580 0.4902 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 -0.0181 -0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 0.8907 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 2.2429 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 3.1659 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 2.7407 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 1.3893 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 0.4657 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 0.9280 0.3024 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9520 1.6691 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 0.9121 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -0.2375 2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -0.2561 3.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -1.4590 4.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 -1.4504 5.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -0.2494 6.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 0.9490 5.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 0.9509 4.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6424 2.2476 3.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 2.1542 2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -1.3657 1.5604 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 -1.4290 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -0.3532 -0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 -0.5408 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.3775 -2.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 -1.8847 -2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 -2.3305 -3.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 -1.4091 -4.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -1.7296 -5.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -0.5231 -6.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 0.4876 -5.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -0.0657 -4.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 1.9303 -5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 2.4860 -6.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 3.8367 -6.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 4.6543 -6.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 4.1278 -5.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 2.7625 -5.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8714 2.1941 -4.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 1.0045 -4.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 -2.7793 -0.8645 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 3.6494 0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 5.0249 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 1.0278 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4517 -0.3376 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 1.1681 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 2.5739 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 4.2186 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 -0.5870 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 -2.3964 3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1857 -2.3826 6.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 -0.2473 7.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 1.8832 6.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 2.4567 3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 3.0550 4.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 2.1296 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 3.0286 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 -3.3880 -3.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 -2.7222 -6.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 -0.4049 -7.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 1.8571 -6.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 4.2618 -7.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 5.7115 -6.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4445 4.7722 -5.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 5.6414 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 5.1713 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 5.3111 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 2.9936 -4.6461 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 22 41 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 42 43 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC03992855 $$$$ ZINC03992963 -OEChem-08230709463D 73 77 0 0 0 0 0 0 0999 V2000 2.2893 -11.2494 -4.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 -10.8379 -4.8653 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0354 -9.6432 -4.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -8.8878 -3.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6100 -7.6724 -3.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8934 -7.2045 -3.3669 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7467 -7.9679 -4.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3171 -9.1827 -4.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1453 -9.9285 -5.4465 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 -9.3950 -5.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3466 -5.9068 -2.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5134 -5.1377 -2.2077 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1868 -5.5738 -1.9732 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3778 -4.6247 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 -5.1902 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 -6.2970 -1.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 -4.4660 -0.4435 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -4.9976 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4855 -6.3090 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9508 -6.4069 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4415 -5.1532 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3803 -4.3206 -0.3502 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4975 -2.9051 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7224 -2.7804 -2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6435 -2.7739 -3.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 -2.6644 -4.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -2.5509 -4.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2134 -2.5522 -4.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 -2.6669 -2.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8660 -4.7691 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2948 -3.6153 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6269 -3.2594 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5398 -4.0484 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1231 -5.1957 -0.8138 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7932 -5.5606 -0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7393 -7.6078 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5033 -7.6223 1.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 -8.7425 2.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2139 -9.8541 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4541 -9.8478 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 -8.7317 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 -7.3569 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2168 -8.1881 0.5282 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2016 -11.3319 -3.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5745 -10.5131 -4.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 -12.2172 -4.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -9.2506 -3.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9482 -7.0841 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7397 -7.6095 -4.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9763 -9.2549 -4.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0016 -10.0873 -6.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3485 -8.4360 -6.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3738 -5.5988 -2.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8231 -4.4125 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3158 -3.7040 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2608 -3.5725 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3393 -2.4635 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5802 -2.3837 -0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 -2.8581 -2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0075 -2.6631 -5.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2960 -2.4609 -5.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2171 -2.4632 -4.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 -2.6676 -2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5842 -3.0011 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9591 -2.3653 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5824 -3.7673 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8410 -5.8067 -1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4693 -6.4559 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5209 -6.7571 2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8362 -8.7533 2.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7889 -10.7304 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 -10.7186 -0.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1242 -8.7280 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 11 12 2 0 0 0 0 11 53 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 64 1 0 0 0 0 32 33 1 0 0 0 0 32 65 1 0 0 0 0 33 34 2 0 0 0 0 33 66 1 0 0 0 0 34 35 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 39 40 2 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 42 43 3 0 0 0 0 M END > ZINC03992963 $$$$ ZINC03992981 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 0.2909 13.9139 9.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2642 13.9213 7.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 15.0142 6.9315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 15.0210 5.6464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 13.9345 5.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4946 12.8437 6.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9817 12.8351 7.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9309 13.9432 3.5432 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 15.3068 3.1668 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 13.0394 3.5361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7736 13.2910 2.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 11.9815 2.7704 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4723 11.4134 1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 12.0981 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2212 12.7054 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 13.3473 -1.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 13.3788 -1.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 12.7735 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1067 12.1338 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 10.0848 2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9571 9.5447 3.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5024 8.3073 3.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1489 7.5985 2.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2540 8.1350 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7069 9.3698 1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 6.3792 3.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3361 5.7046 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8725 4.3582 2.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 3.5153 2.7953 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 2.2736 3.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 1.4028 3.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 0.1413 4.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7068 -0.2536 4.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 0.6125 3.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4099 1.8752 3.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0398 -1.6057 4.6944 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1499 -2.3694 5.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2037 -1.9547 4.7780 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4439 14.3380 9.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5147 12.8892 9.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 14.5091 9.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5050 15.8629 7.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4021 15.8750 5.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 11.9967 5.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1444 11.9811 7.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 13.8156 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2416 12.6771 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 13.8220 -1.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6231 13.8783 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 12.8015 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8946 11.6613 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 10.0952 4.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4262 7.8887 4.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 7.5826 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7854 9.7846 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1631 6.3145 1.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 5.5395 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 4.5167 3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4451 3.8834 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 1.7093 3.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5971 -0.5370 4.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7496 0.3018 3.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2001 2.5517 3.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC03992981 $$$$ ZINC03992982 -OEChem-08230709463D 63 66 0 0 0 0 0 0 0999 V2000 -4.4259 -2.6975 -2.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4221 -2.0374 -1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0806 -2.0399 -2.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 -1.4344 -1.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5808 -0.8256 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9217 -0.8273 0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8430 -1.4290 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4072 -0.0538 0.8338 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 -0.6690 0.5700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9873 -0.0323 2.1308 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2712 1.5241 0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 2.3593 0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 3.6373 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4618 4.4964 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 5.8853 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4522 6.6804 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7051 6.1031 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8418 4.7264 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7279 3.9204 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0883 4.2271 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0973 3.8860 0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 4.4329 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 5.3311 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 5.6772 -1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3538 5.1297 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8556 5.8723 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 5.4727 0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 6.1805 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0031 7.5882 0.4347 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 8.3684 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2903 7.7904 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3942 8.5862 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3081 9.9565 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1162 10.5344 0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0080 9.7436 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4938 10.8062 -0.5137 N 0 3 0 0 0 0 0 0 0 0 0 0 10.4190 12.0135 -0.3708 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5443 10.2982 -0.8628 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.5439 -3.7425 -2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3850 -2.1867 -2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -2.6406 -3.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 -2.5152 -3.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 -1.4367 -1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 -0.3555 1.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8912 -1.4267 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 1.8689 0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 6.3372 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 7.7557 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5800 6.7297 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8225 4.2816 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8360 2.8458 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8943 3.1909 1.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1383 4.1657 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8191 6.3759 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4258 5.3988 -1.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5055 5.7426 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9846 4.3938 0.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9359 5.8096 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 5.9820 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3591 6.7197 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3262 8.1372 -0.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0516 11.6050 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 10.1955 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC03992982 $$$$ ZINC03993048 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 -3.2162 -1.1655 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 -1.8309 0.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 -3.0812 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 -3.6963 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 -3.0439 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -1.7921 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7719 -1.1847 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9241 0.0472 1.5629 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 0.6547 2.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 2.0269 2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 2.6774 3.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 2.9571 2.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7362 3.9922 3.9753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 -5.0398 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 -5.5304 -1.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -6.8342 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 -7.1217 -1.3767 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -6.0168 -0.7038 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3034 -8.3446 -1.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6803 -9.3738 -2.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3299 -10.5802 -2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6040 -10.7601 -1.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2293 -9.7354 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5828 -8.5285 -1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0741 -4.8147 -1.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3001 -5.4122 -1.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 -4.7966 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4391 -4.3083 -2.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3812 -6.6801 -0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3882 -7.1382 -0.2378 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 -7.3355 -0.6841 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6366 -8.5993 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 -9.1227 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0238 -8.8484 0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1768 -9.5432 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8373 -10.2005 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5457 -9.9467 -0.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3309 -0.5715 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 -1.9266 0.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 -0.5171 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5633 -3.5837 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6046 -3.5174 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3255 -1.2847 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 0.0225 2.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 0.7728 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 2.6592 1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 1.9088 3.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5658 2.0049 4.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4148 2.0204 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 3.6296 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 3.4205 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0132 3.7930 4.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6249 4.4557 4.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 4.6647 3.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 -7.4980 -2.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 -9.2323 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 -11.3824 -2.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1116 -11.7029 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 -9.8790 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0715 -7.7288 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0242 -3.8023 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3475 -6.9703 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 -8.4336 1.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9620 -9.3267 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9418 -8.2180 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1445 -9.5455 0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4912 -10.8298 -1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 14 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 61 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 28 3 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 37 1 0 0 0 0 33 34 2 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 M END > ZINC03993048 $$$$ ZINC03993060 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 6.9279 2.5340 -2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3092 1.0575 -2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 0.4076 -1.3109 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6118 -0.9187 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6528 -1.5753 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8537 -2.9393 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 -3.6322 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9711 -2.9691 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7723 -1.6140 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7522 -0.9652 0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0356 -0.3797 1.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 0.2905 2.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 -0.4217 2.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7689 0.1930 3.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5189 1.5198 3.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 2.2321 2.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 1.6173 1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8233 -3.9080 1.1792 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.9584 -3.6456 -2.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9791 -4.9434 -2.1891 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7826 -5.6652 -2.0888 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8128 -7.0085 -1.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8786 -7.5938 -1.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5506 -7.7699 -1.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3255 -7.1005 -1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1509 -7.8178 -1.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 -9.1967 -1.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3965 -9.8660 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5783 -9.1613 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8985 -9.9731 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5309 -10.1154 -0.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7653 -9.2613 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 -9.7488 1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3908 -10.9417 1.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9069 -11.1653 0.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 -11.8055 3.0624 N 0 3 0 0 0 0 0 0 0 0 0 0 2.0097 -11.4960 4.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2062 -12.8259 2.9938 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1367 -7.9922 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 2.6156 -2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9888 3.0086 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6135 3.0298 -3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3273 0.9760 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2484 0.5829 -3.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3070 -1.0360 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1572 -4.6865 -0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8295 0.3592 1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3550 -1.1567 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 -1.4583 3.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 -0.3635 4.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 1.9986 3.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2116 3.2686 2.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 2.1736 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7504 -3.0835 -2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 -5.1982 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2973 -6.0239 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2023 -7.3015 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4165 -10.9424 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5229 -9.6850 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -9.4415 -2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0316 -10.9605 -2.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 -9.2965 2.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1454 -8.2125 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0509 -7.2728 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 -7.5734 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 2 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 19 20 2 3 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 31 35 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 39 1 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC03993060 $$$$ ZINC03993093 -OEChem-08230709463D 67 70 0 0 0 0 0 0 0999 V2000 17.7655 -6.7998 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4394 -6.0433 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3921 -6.7305 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0661 -5.9740 -0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0188 -6.6612 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6927 -5.9048 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7146 -6.5466 1.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4734 -5.9970 1.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4758 -6.5730 1.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2157 -6.0198 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9395 -4.8743 1.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9471 -4.3013 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2050 -4.8600 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5975 -4.2800 1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3765 -3.0757 0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 -2.3823 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -2.8727 0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 -1.2053 -0.1815 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 -0.6641 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6483 0.5586 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5652 1.3607 -1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 1.9970 -2.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0264 1.0181 -1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9476 0.3359 -0.8995 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2779 2.1967 -1.9144 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5982 2.6047 -2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9343 3.9497 -2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2399 4.3492 -2.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2109 3.4136 -2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8789 2.0735 -2.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5747 1.6668 -2.4372 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1009 0.9024 -3.0347 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5522 -1.9012 0.0235 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 -0.4998 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 -0.7741 -1.6217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1216 -0.0765 -1.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6721 0.8939 -1.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 1.1694 0.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 0.4755 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1049 -6.8016 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6248 -7.8264 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 18.5116 -6.3102 -1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1001 -6.0414 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5802 -5.0166 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7315 -6.7324 0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2514 -7.7571 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7267 -5.9721 -1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2068 -4.9474 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3581 -6.6631 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8780 -7.6879 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3534 -5.9029 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8335 -4.8781 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6897 -7.4565 2.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4413 -6.4683 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7385 -3.4204 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9837 -4.4169 -0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 -4.8002 1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5431 2.7621 -2.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1759 4.6818 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5021 5.3944 -2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2302 3.7293 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3156 0.6210 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -1.5324 -2.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -0.2894 -2.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2329 1.4409 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0284 1.9279 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 0.6913 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 5 49 1 0 0 0 0 5 50 1 0 0 0 0 6 7 1 0 0 0 0 6 51 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 54 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 55 1 0 0 0 0 13 56 1 0 0 0 0 14 15 2 0 0 0 0 14 57 1 0 0 0 0 15 33 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 21 22 3 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 62 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > ZINC03993093 $$$$ ZINC03993129 -OEChem-08230709463D 67 73 0 1 0 0 0 0 0999 V2000 4.6244 -4.3446 6.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 -4.4835 5.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -4.6968 4.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 -4.8416 3.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 -5.0516 2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -5.1989 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 -5.1372 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 -4.9224 2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -4.7801 3.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 -5.2983 -0.3223 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8980 -5.0279 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 -6.7586 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -7.1026 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 -8.5392 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -8.9264 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 -10.2687 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 -11.2235 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -10.8421 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -9.5033 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 -9.0776 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 -7.7985 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 -6.1484 -0.4448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 -4.8751 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 -4.3242 -0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -2.9952 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 -2.4633 -0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 -2.1982 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -0.8473 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -0.0255 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 1.3569 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 1.7547 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 0.6079 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -0.4533 0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 0.5517 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 1.7351 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5767 1.6825 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 0.4463 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -0.7366 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 -0.6848 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6785 0.3901 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2443 -0.6837 1.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -3.4743 -0.2351 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 -4.1818 7.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2174 -5.2556 6.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2835 -3.4973 6.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -3.5724 5.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 -5.3307 5.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 -5.0995 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 -5.3621 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 -4.8698 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -4.6167 4.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 -8.1805 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3543 -10.5738 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -12.2721 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -11.5922 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -8.8990 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -9.8679 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -8.0243 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -7.4105 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1124 -0.4063 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 2.0042 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 2.7690 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 2.6898 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 2.5956 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 -1.6909 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -1.5982 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3764 1.5296 1.8378 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 23 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 40 41 2 0 0 0 0 40 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC03993129 $$$$ ZINC03993338 -OEChem-08230709463D 81 85 0 0 0 0 0 0 0999 V2000 0.8575 5.9885 -6.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 6.2820 -5.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4697 6.2293 -5.9382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 6.5589 -4.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0384 6.8292 -3.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1724 6.6847 -4.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 6.8842 -3.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0163 7.9877 -3.8876 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2176 5.7455 -3.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5288 5.9039 -2.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 4.8391 -2.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5563 3.6077 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 3.4445 -2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5837 4.5054 -3.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5740 2.1057 -2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 2.3014 -1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 1.4440 -3.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 2.5607 -1.5588 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2207 2.5800 -0.0369 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3174 3.9435 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 1.6014 0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6409 2.0142 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 2.9178 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4847 2.4869 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1514 1.1323 1.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 0.2214 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 0.6734 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -1.0957 0.7417 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1718 0.6642 1.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 -0.5142 1.7217 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 5.0087 -1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5050 5.4244 -2.9103 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6394 6.0888 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 7.2288 -2.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 8.7292 -2.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 9.3388 -2.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 10.6912 -2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 11.4881 -2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6924 12.8875 -2.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5673 13.6269 -1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 13.0173 -1.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 11.6649 -1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3295 10.8682 -2.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2359 9.4683 -2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2546 5.8583 -7.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 4.9156 -6.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 6.3249 -7.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 6.5127 -6.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 6.8601 -2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5708 4.3789 -3.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 1.4694 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 2.8339 -2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2839 1.3289 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 2.8806 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4949 1.3046 -4.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9979 0.4757 -3.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9169 2.0803 -4.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9794 3.9648 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2290 3.1955 1.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0456 -0.0245 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3577 -1.3467 -0.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9592 4.0657 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 6.3674 -3.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5274 5.5471 -2.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4798 4.6549 -3.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9974 5.7926 0.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6617 6.2114 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2841 7.0318 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1763 6.7765 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4154 6.8850 -1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4854 8.7288 -2.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7111 11.1497 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6527 13.3737 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6425 14.7022 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 13.6273 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 11.2063 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 8.9819 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4225 4.7814 -7.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 6.3755 -7.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 6.1497 -8.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0642 1.5432 2.2950 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 34 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 49 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 2 0 0 0 0 29 81 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 44 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 37 72 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 73 1 0 0 0 0 40 41 1 0 0 0 0 40 74 1 0 0 0 0 41 42 2 0 0 0 0 41 75 1 0 0 0 0 42 43 1 0 0 0 0 42 76 1 0 0 0 0 43 44 1 0 0 0 0 44 77 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 45 80 1 0 0 0 0 M CHG 1 81 -1 M END > ZINC03993338 $$$$ ZINC03997188 -OEChem-08230709463D 60 64 0 1 0 0 0 0 0999 V2000 6.4617 -0.5630 1.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0592 -0.1413 -0.0566 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1155 -1.0025 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 0.3896 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 1.5862 -0.0319 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6070 -0.4653 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 0.0242 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -0.6381 -0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 1.3629 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7360 1.7180 -0.0053 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.7700 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4884 -0.1021 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6668 -0.8198 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 -2.1996 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 -2.8676 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 -2.1604 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 -4.3440 0.2189 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.4543 -4.9695 0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -4.9334 0.2973 O 0 5 0 0 0 0 0 0 0 0 0 0 7.1832 1.1500 -0.6440 S 0 0 0 0 0 0 0 0 0 0 0 0 8.6899 0.2387 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8205 -1.0241 -0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1130 -1.4076 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7883 -2.6157 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1384 -2.6928 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8336 -1.5798 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1812 -0.3796 -1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8219 -0.2838 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8979 0.7445 -1.0966 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1659 2.1182 -1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5427 2.9710 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8184 4.3840 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0991 4.7570 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3510 6.0517 -1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3242 6.9764 -1.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0446 6.6050 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7916 5.3087 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4054 0.2982 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7848 -1.3407 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4818 -0.9471 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7649 -1.4224 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 2.0409 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5114 0.9750 -0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6129 -0.3035 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5637 -2.7574 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -2.6833 0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2531 -3.4863 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6600 -3.6269 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8925 -1.6532 -1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7281 0.4832 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9887 2.1198 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2741 2.5310 -2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7199 2.9695 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4345 2.5582 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9022 4.0357 -1.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3507 6.3418 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5217 7.9889 -1.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2424 7.3274 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7919 5.0185 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03997188 $$$$ ZINC03997189 -OEChem-08230709463D 60 64 0 1 0 0 0 0 0999 V2000 3.5685 10.7190 -1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 10.4871 0.0341 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9231 10.0590 0.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 9.5375 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8027 9.9709 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 8.2065 0.0293 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 7.3310 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0641 6.0111 0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0703 5.3271 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2597 6.0009 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 7.6930 0.0511 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 3.8441 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 3.1281 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2215 1.7486 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1773 1.7810 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1646 3.1611 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4666 1.0541 -0.0153 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4791 -0.1638 -0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5151 1.6740 -0.0220 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6057 12.0640 0.7686 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1551 12.9030 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2855 12.4009 0.3426 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2783 13.3165 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6445 13.3068 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4116 14.4153 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8386 15.5420 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4910 15.5675 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7031 14.4603 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 14.1723 1.2387 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3440 15.0630 1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2683 14.8493 3.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 15.7654 3.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 17.0289 4.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 17.8712 4.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3100 17.4461 4.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0436 16.1806 4.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 15.3404 4.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8695 9.7693 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 11.1470 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4149 11.4058 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0534 7.8599 0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 5.6173 0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 3.6522 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 1.1928 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 3.7108 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0971 12.4328 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4676 14.4074 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4512 16.4051 1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0506 16.4482 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 16.0988 1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3748 14.8420 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 13.8134 3.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 15.0702 3.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 17.3593 4.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 18.8600 5.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 18.1029 5.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 15.8485 4.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6374 14.3517 3.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 11 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 22 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 49 1 0 0 0 0 27 28 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 2 0 0 0 0 36 58 1 0 0 0 0 37 38 1 0 0 0 0 37 59 1 0 0 0 0 38 60 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC03997189 $$$$ ZINC03998891 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 5.2685 18.1230 -11.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0169 18.6303 -10.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 19.5912 -11.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2008 19.7460 -10.2269 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3263 18.9507 -9.2250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4220 18.2394 -9.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 17.0169 -8.2338 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7165 17.0850 -6.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0224 16.0935 -5.8833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5408 14.7994 -5.9729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 13.8855 -4.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 14.2716 -3.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0624 15.5803 -3.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 16.4829 -4.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8846 13.2992 -2.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5497 13.6383 -1.8434 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 12.0365 -2.8899 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7061 11.1146 -1.8741 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3514 9.8726 -2.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1153 9.3128 -3.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 8.0725 -3.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 7.5549 -4.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 8.2594 -5.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 9.4916 -5.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5252 10.0181 -4.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4489 7.7290 -7.1458 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 6.5767 -7.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4185 5.4269 -7.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0927 4.2922 -8.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4736 4.2961 -8.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 5.4371 -8.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5157 6.5770 -7.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5457 8.3499 -8.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8785 9.5020 -7.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 10.1160 -8.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2416 9.5793 -9.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 8.4292 -10.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 7.8132 -9.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 17.2750 -11.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 18.9114 -11.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9305 17.8054 -10.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 20.1261 -11.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6717 18.0888 -6.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7572 16.8392 -7.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 14.5032 -6.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 12.8746 -5.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6535 15.8853 -2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 17.4956 -4.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 11.7660 -3.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2294 9.2498 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1717 7.5230 -2.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7720 6.5990 -4.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6194 10.0360 -6.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0156 10.9745 -4.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3403 5.4217 -7.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 3.3993 -8.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 3.4061 -8.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2622 5.4366 -8.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0709 7.4677 -7.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0565 9.9191 -6.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5247 11.0139 -8.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 10.0593 -10.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2318 8.0126 -11.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8224 6.9151 -9.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 43 1 0 0 0 0 8 44 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 19 2 3 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 33 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC03998891 $$$$ ZINC04000756 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 7.4418 4.1852 0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 3.5971 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1104 2.1703 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9372 1.4876 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7444 2.1753 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 1.4682 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 0.0660 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7443 -0.6108 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9406 0.0926 0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1160 -0.5807 0.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 -0.8961 1.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8903 -1.6379 1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0828 -0.9384 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2828 -1.6188 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2905 -2.9988 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0983 -3.6981 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8983 -3.0179 1.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1068 -5.2024 1.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7593 -2.5017 0.2325 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.2672 2.1915 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1971 1.6196 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3679 0.3899 -1.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5033 -0.5856 -1.9098 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 2.2754 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2643 3.3202 0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1645 1.7190 -1.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 2.3943 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1753 2.3035 -2.4464 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 2.9649 -2.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8192 3.7287 -1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0334 3.8309 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8123 3.1588 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4930 4.6483 0.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8076 4.7360 1.8451 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9067 3.8551 1.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0395 3.8458 -0.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3828 5.2735 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5681 3.9272 -0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4353 3.9365 1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7412 3.2553 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6201 -0.4827 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7269 0.0247 2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8462 -1.5211 2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0768 0.1396 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2143 -1.0724 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2281 -3.5305 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9669 -3.5645 1.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1484 -5.6262 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1997 -5.5415 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9783 -5.5275 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1697 3.1732 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0685 0.8501 -1.6633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 1.7109 -3.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9964 2.8871 -3.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7647 4.2476 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 3.2337 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6721 5.2961 0.7793 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC04000756 $$$$ ZINC04000757 -OEChem-08230709463D 57 59 0 0 0 0 0 0 0999 V2000 -2.7082 5.6028 -3.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9304 6.9159 -2.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5823 6.7071 -3.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2494 7.7826 -3.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2209 9.0044 -2.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6381 10.1125 -2.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 9.9707 -3.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 8.7459 -3.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5785 7.6486 -3.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 6.4437 -4.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 5.5769 -3.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 4.2963 -3.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3395 4.1881 -4.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7563 3.0135 -4.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 1.9467 -5.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 2.0568 -4.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1777 3.2300 -3.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 0.8962 -4.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2300 8.5558 -4.2860 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1446 11.4131 -2.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8835 12.1539 -1.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5457 13.5234 -1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2778 14.6097 -1.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 11.5380 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2344 10.3465 -0.9541 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 12.2936 -0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8240 11.6900 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 12.3630 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 11.7730 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8261 10.5075 2.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6338 9.8208 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 10.4187 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4356 8.4657 2.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3977 7.8701 2.3328 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7365 5.7621 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7028 5.2605 -4.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2395 4.8501 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9358 7.2581 -1.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3991 7.6685 -3.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2487 9.1079 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 10.8213 -3.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8404 5.3532 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4473 6.0657 -2.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0210 5.0214 -4.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7634 2.9290 -5.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2093 1.0289 -5.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1704 3.3146 -3.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 0.2620 -3.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 1.2712 -4.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8897 0.3160 -5.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 11.7917 -2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7036 13.2561 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1675 13.3517 0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 12.3024 1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6054 10.0482 2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 9.8927 1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4059 7.8908 3.2778 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 2 3 1 0 0 0 0 2 38 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 7 8 2 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 3 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 M CHG 1 57 -1 M END > ZINC04000757 $$$$ ZINC04000905 -OEChem-08230709463D 64 67 0 0 0 0 0 0 0999 V2000 -5.0370 0.0305 3.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2984 1.2795 2.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5115 2.0270 2.7178 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 2.1923 2.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8884 1.4910 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7424 2.3436 1.5796 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5982 1.8677 1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 0.6068 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 0.1189 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 0.8977 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7146 2.1660 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 2.6457 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9822 0.3791 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9933 1.1624 -1.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9782 0.2645 -1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6129 -0.9536 -1.3956 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3919 -0.8689 -0.7212 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 -2.1313 -1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5479 -2.0959 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2706 -3.2580 -2.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7923 -4.4579 -1.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5924 -4.4975 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -3.3379 -1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 2.5577 -1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0975 3.3199 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1585 4.6668 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2069 5.7353 -2.3423 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 2.7490 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1391 1.6533 -0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3908 3.4393 -0.6501 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5267 2.8702 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6845 3.8340 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9329 4.8049 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1100 5.4633 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5104 4.8553 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6464 3.8655 -0.8996 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9111 -0.6198 2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1728 -0.5020 2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8409 0.3235 4.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4945 0.9865 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6977 2.9168 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3856 1.3766 2.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3154 2.3200 3.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 2.4135 3.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2895 3.1211 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 1.2699 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6704 0.5622 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 0.0059 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5898 -0.8635 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6087 2.7718 0.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5358 3.6275 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8761 0.5013 -2.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9196 -1.1598 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2079 -3.2304 -3.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3573 -5.3660 -2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2213 -5.4362 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9308 -3.3694 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0658 3.0237 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4689 4.3128 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2403 2.6916 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8209 1.9284 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3456 5.0374 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5944 6.2950 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3818 5.1155 -1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 12 51 1 0 0 0 0 13 17 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 58 1 0 0 0 0 25 26 1 0 0 0 0 25 28 1 0 0 0 0 26 27 3 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 36 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 62 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 M END > ZINC04000905 $$$$ ZINC04001157 -OEChem-08230709463D 61 65 0 1 0 0 0 0 0999 V2000 0.1573 4.1368 3.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 3.0296 2.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2585 2.6241 1.6797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 1.6089 0.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 0.9965 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1525 1.4051 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1018 2.4212 2.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3716 0.7911 0.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4052 -0.5169 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3909 -1.1875 0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6187 -1.1110 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 -2.4364 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -3.0914 -0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8301 -2.3144 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9067 -2.6616 -1.6989 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6450 -1.5722 -1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0358 -0.5151 -1.4644 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8608 -0.9708 -0.8685 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 -0.2246 -0.1690 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5318 0.6433 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3392 0.2320 1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6314 -0.6934 2.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1094 -0.2758 3.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2983 1.0712 3.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0107 2.0070 2.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5220 1.5929 1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2051 2.5900 0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4667 2.3565 -0.7843 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1831 -1.5587 -2.8166 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.4713 -3.3018 -3.2277 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7730 -3.4329 -3.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9499 -3.6472 -3.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1445 -3.7631 -3.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1619 -3.6745 -5.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9853 -3.4655 -6.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7897 -3.3445 -5.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3112 -3.0826 -6.2273 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3894 -3.2347 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0014 5.0954 2.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6222 3.9821 4.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1323 4.1339 3.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 3.1019 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1169 1.2947 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 0.2038 -0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 2.7382 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 1.3066 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8424 -4.0588 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4863 -1.7462 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3365 -1.0045 4.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6714 1.3904 4.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1585 3.0580 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6556 -3.6678 -3.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5187 -3.8885 -2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9364 -3.7206 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0642 -3.9265 -3.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0951 -3.7689 -5.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9989 -3.3969 -7.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0564 -3.0882 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5934 -4.2921 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6103 -2.9012 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6261 3.7582 0.7174 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC04001157 $$$$ ZINC04001158 -OEChem-08230709463D 61 65 0 1 0 0 0 0 0999 V2000 -3.0050 1.9963 7.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 2.6637 6.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5905 2.6560 7.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4957 3.2672 6.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3535 3.8828 5.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 3.8968 4.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9739 3.2818 5.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 4.5237 3.6520 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2335 5.5560 3.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5479 6.0095 4.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3019 6.1129 2.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2453 7.0318 1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3738 7.6301 0.5377 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3376 7.4554 -0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 8.0711 -1.4940 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0287 7.5779 -2.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5068 6.6341 -1.2574 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 6.5347 -0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6882 5.6461 0.9861 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6916 5.6602 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3437 4.2429 0.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8128 4.0017 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1276 2.7150 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2917 1.6600 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 1.8869 0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 3.1841 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 3.4346 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 4.5743 1.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7466 8.1089 -3.5587 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6287 9.4139 -4.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1340 9.9616 -5.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7198 9.3964 -6.6413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 9.8984 -7.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 10.9667 -7.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 11.5328 -6.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 11.0338 -5.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 11.7491 -3.9643 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 7.4208 2.8695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0546 0.9540 7.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8935 2.0434 8.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9212 2.5086 7.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4756 2.1713 8.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 3.2598 7.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 4.3558 5.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9373 3.2874 5.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7119 4.2157 3.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 8.1541 0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4716 4.8199 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0321 2.5323 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 0.6574 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 1.0633 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3702 9.0008 -4.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5904 10.2149 -3.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0339 8.5622 -6.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8599 9.4563 -8.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 11.3589 -8.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1610 12.3675 -6.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 8.3090 3.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1777 7.6330 2.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 6.6016 3.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1733 2.3992 2.0871 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC04001158 $$$$ ZINC04001161 -OEChem-08230709463D 61 65 0 1 0 0 0 0 0999 V2000 6.9078 6.6457 0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7764 6.8007 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3692 7.8725 -1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2488 8.0157 -2.7509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5353 7.0868 -3.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9443 6.0104 -2.8546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 5.8664 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 4.7799 -0.8343 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3963 4.1677 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8916 4.6266 -2.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 2.9920 -0.8117 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 1.8616 -0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1414 0.6747 -0.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8117 0.6079 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0799 -0.4258 0.3476 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -0.0191 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 1.2898 0.5383 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0410 1.7182 0.1382 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 3.0687 -0.1308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8206 3.5878 -0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6662 3.8209 1.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4111 3.2879 2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5396 3.9773 3.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 5.2046 3.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 5.7488 2.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 5.0612 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 5.6411 0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0503 4.9948 -0.7838 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4899 -1.0684 1.1418 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 -2.7329 1.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8156 -3.7407 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9669 -4.0884 2.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9292 -5.0096 3.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7347 -5.5909 2.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5809 -5.2481 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6208 -4.3224 0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4266 -3.8916 -1.1218 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.9230 1.8947 -1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7955 6.0554 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9977 7.6293 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0252 6.1402 1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9270 8.5997 -0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7132 8.8547 -3.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4437 7.2011 -4.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3908 5.2831 -3.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8054 4.4668 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 -0.0870 -0.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 2.3306 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1239 3.5555 4.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0270 5.7376 4.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6932 6.7067 2.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5839 -2.9569 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 -2.7800 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3352 -3.6376 3.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 -5.2778 4.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4840 -6.3134 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2096 -5.7028 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7110 2.0444 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0865 0.9506 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9391 2.7131 -2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7512 6.8867 0.3378 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC04001161 $$$$ ZINC04001162 -OEChem-08230709463D 61 65 0 1 0 0 0 0 0999 V2000 0.8689 -0.9862 -11.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3518 -1.2349 -11.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 -1.6679 -12.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2606 -1.9023 -12.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 -1.6987 -11.4969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5339 -1.2609 -10.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 -1.0245 -10.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6164 -0.5810 -9.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -0.8833 -7.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2778 -1.4822 -7.8338 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 -0.5050 -6.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3214 -0.6537 -5.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8174 -0.3014 -4.2530 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6558 0.4584 -4.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0967 1.1126 -3.2515 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 1.7147 -3.6921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 1.4495 -4.9717 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 0.6357 -5.3433 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 0.0447 -6.6407 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1402 0.8076 -7.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -1.0691 -6.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4345 -2.3179 -6.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4558 -3.3416 -6.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5426 -3.1212 -7.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7454 -1.8774 -8.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 -0.8381 -7.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 0.4981 -8.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 1.4309 -8.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0983 2.7073 -2.7165 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 2.6832 -1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 3.5060 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2078 2.9118 0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9755 3.6665 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 5.0159 1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6933 5.6110 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9212 4.8550 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3710 5.6003 -0.8486 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.7133 -1.2259 -5.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6652 0.0707 -11.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 -1.5831 -11.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 -1.2663 -10.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2671 -1.8279 -13.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6869 -2.2448 -13.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 -1.8827 -11.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1710 -1.1027 -9.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8009 -0.0558 -9.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2558 -0.5733 -3.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2808 -2.4968 -5.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3018 -4.3174 -6.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2336 -3.9248 -7.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 -1.7067 -8.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2942 1.6559 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 3.1008 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4091 1.8577 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7766 3.2019 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3179 5.6050 2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4921 6.6650 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -1.2783 -4.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 -2.2267 -5.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 -0.5867 -6.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0405 0.6822 -9.2731 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 19 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 35 2 0 0 0 0 34 56 1 0 0 0 0 35 36 1 0 0 0 0 35 57 1 0 0 0 0 36 37 1 0 0 0 0 38 58 1 0 0 0 0 38 59 1 0 0 0 0 38 60 1 0 0 0 0 M CHG 1 61 -1 M END > ZINC04001162 $$$$ ZINC04001347 -OEChem-08230709463D 52 56 0 1 0 0 0 0 0999 V2000 -5.2105 2.4391 -4.6638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7649 1.5535 -3.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 1.7941 -2.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7397 2.9203 -1.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1898 3.8031 -2.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9207 3.5653 -4.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0285 3.1823 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 4.0117 0.0663 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7557 4.9202 -0.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 4.3778 1.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5252 4.0213 2.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6553 3.2287 0.0517 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4348 3.8693 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 3.1314 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2080 1.7323 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1889 1.7788 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2055 3.1419 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 3.8484 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0446 5.1893 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 5.8203 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 5.1934 0.0502 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 7.3273 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2006 7.9396 -1.6526 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 9.6760 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1941 10.6623 -2.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 11.9598 -1.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 13.1077 -2.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 14.3642 -2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 14.5561 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 13.4553 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 12.1936 -0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 10.5445 0.2085 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0041 2.2510 -5.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2104 0.6735 -3.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 1.1020 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7484 4.6807 -2.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2692 4.2570 -5.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1078 2.2338 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9668 3.7295 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6944 2.2595 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1340 1.1764 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 1.2359 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 3.6739 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0719 7.6917 0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2920 7.6841 0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 12.9931 -3.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 15.2244 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1611 15.5546 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 13.5880 1.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3413 5.1000 1.7441 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 3 2 0 0 0 0 2 35 1 0 0 0 0 3 4 1 0 0 0 0 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 37 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 10 11 2 0 0 0 0 10 52 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 33 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 30 1 0 0 0 0 29 49 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 M CHG 1 52 -1 M END > ZINC04001347 $$$$ ZINC04017330 -OEChem-08230709463D 66 69 0 0 0 0 0 0 0999 V2000 0.1257 5.8428 3.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2221 5.3764 2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3656 3.9320 2.0924 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 3.3575 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4314 4.0447 -0.1239 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 1.8943 0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 1.2963 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 -0.0699 -0.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8908 -0.8542 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -0.2637 1.8033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6499 1.1019 1.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0270 -2.2007 0.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2341 -2.6659 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -1.8984 -0.0670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 -4.1115 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3535 -4.9942 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5220 -6.3410 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -6.8332 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 -5.9504 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -4.5910 -0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -6.4667 -1.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3027 -6.2150 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5339 -6.7029 -0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6553 -7.4311 -1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5437 -7.6796 -2.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 -7.2014 -2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9490 -8.2779 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 -8.7224 -1.1134 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 -9.1033 -0.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -10.4317 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8803 -11.0688 -2.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1350 -12.4151 -2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6356 -13.1434 -1.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 -12.4999 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -11.1522 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9048 -14.5869 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 -15.2182 -0.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6676 -15.2053 -2.5799 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -16.6269 -2.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -17.1497 -4.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 6.9271 3.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 5.3797 4.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0304 5.5539 4.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 5.8395 1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 5.6653 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6901 1.9054 -1.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 -0.5327 -1.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -0.8767 2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 1.5599 2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 -4.6184 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6893 -7.0178 -0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 -3.9084 -0.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2098 -5.6427 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4052 -6.5120 -0.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6217 -7.8074 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6446 -8.2488 -3.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4393 -7.3960 -3.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 -10.5063 -3.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9445 -12.9085 -3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2681 -13.0590 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8184 -10.6541 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 -16.7938 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3503 -17.1548 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8422 -18.2169 -4.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5697 -16.9828 -4.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 -16.6218 -4.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 27 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC04017330 $$$$ ZINC04018593 -OEChem-08230709463D 66 68 0 0 0 0 0 0 0999 V2000 -8.1670 4.8203 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7499 5.7897 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6829 7.1565 1.0025 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7993 7.6984 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7941 8.3805 0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5580 7.9408 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4966 9.2392 1.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3872 10.0180 1.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3190 9.5022 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3872 8.1971 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4987 7.4241 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1329 10.3297 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 9.7498 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7505 8.3216 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5736 7.5296 -0.7066 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7968 7.8865 1.4755 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 6.5136 1.7495 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8896 6.0887 2.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 7.0752 4.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 4.6407 3.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 4.1797 4.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 2.8240 4.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9756 1.9210 3.7647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8140 2.3702 2.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7907 3.7234 2.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6720 1.3966 1.3604 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6975 0.2016 1.5942 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5297 1.7906 0.2167 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.8090 10.5131 -0.4885 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5777 9.9651 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4371 8.7841 -0.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6012 10.7995 -0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 12.1760 -0.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5622 12.9497 -1.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 12.3641 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9619 11.0011 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 10.2142 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0546 8.5029 -0.6974 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.2169 3.8033 1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1280 5.0828 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7411 4.8842 2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7890 5.5272 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1758 5.7258 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2987 6.8882 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4217 8.4257 2.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2946 9.1907 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1716 7.6532 0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6246 8.7837 1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3209 9.6363 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3407 11.0255 1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5675 7.7968 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5506 6.4161 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 11.4004 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8669 8.5240 2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 7.3838 4.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5836 7.9478 3.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5649 6.6078 4.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 4.8833 5.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2252 2.4663 5.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 0.8604 3.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 4.0727 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 11.4365 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 12.6342 -0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4522 14.0149 -1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6726 12.9748 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 10.5506 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 2 0 0 0 0 12 53 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 61 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 35 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 37 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC04018593 $$$$ ZINC04048567 -OEChem-08230709463D 74 78 0 0 0 0 0 0 0999 V2000 4.0363 -15.0877 2.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1990 -14.7743 3.6625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1341 -14.2564 4.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9063 -14.0523 5.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 -14.3711 4.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8085 -14.8836 3.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8354 -13.4882 6.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 -12.0261 6.8726 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0050 -11.2372 6.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -10.9038 8.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9126 -9.7407 8.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2519 -9.4375 10.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0671 -10.2919 10.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -11.4521 10.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1949 -11.7582 9.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5413 -11.3892 6.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3675 -12.1515 6.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1536 -11.5381 6.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -10.1379 6.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3392 -9.4249 6.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 -10.0824 6.6426 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -8.0947 6.4231 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1639 -7.4639 6.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0441 -8.1690 6.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 -9.4802 6.6055 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2219 -7.4983 6.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1418 -5.9667 6.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 -5.6230 4.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0899 -4.1030 4.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0605 -3.7594 3.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -2.3038 2.8798 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -1.7662 1.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 -2.4888 0.6672 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -0.4286 1.4923 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 0.0800 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0566 1.5867 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 2.2624 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2795 3.6444 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0913 4.3507 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1143 3.6751 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1317 2.2931 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0870 -15.4917 1.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1582 -14.9337 3.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0424 -14.0116 5.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7846 -14.2158 5.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -15.1282 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 -13.7873 7.4980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9453 -13.8687 7.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8071 -11.8131 6.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8504 -10.3154 6.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -9.0709 8.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -8.5312 10.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3352 -10.0531 11.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1757 -12.1196 10.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5634 -12.6646 8.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4267 -13.2219 7.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -12.1092 6.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9066 -9.9800 6.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -5.5362 6.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7456 -5.5590 6.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7799 -6.0535 4.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -6.0307 4.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 -3.6724 4.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -3.6954 5.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 -4.1898 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9478 -4.1669 2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 -1.7270 3.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 -0.2853 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -0.2624 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 1.7105 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 4.1722 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1048 5.4305 0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 4.2270 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 1.7653 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 14 2 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 55 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 23 27 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 58 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 29 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 32 1 0 0 0 0 31 67 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 39 40 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 M END > ZINC04048567 $$$$ ZINC04067541 -OEChem-08230709463D 72 76 0 1 0 0 0 0 0999 V2000 0.8332 7.3286 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 5.8230 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1647 5.1277 -0.5852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1212 3.7710 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 3.1237 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 1.7445 -0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0317 1.0082 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2467 1.6476 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 3.0299 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4917 3.6607 -0.7277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 1.0421 -0.0892 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2561 1.7844 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 0.1244 -1.2638 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5057 -1.2067 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7334 -2.1298 -2.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 -1.3977 -3.6192 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3805 -1.0962 -3.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3223 -0.1563 -3.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0936 0.6944 -2.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2626 1.8957 -2.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 -2.3045 -4.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9794 -2.8171 -4.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2366 -3.6520 -6.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -3.9673 -6.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9570 -3.4508 -6.7524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -2.6191 -5.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -1.7501 0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2743 -1.0613 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4452 0.2732 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 0.9640 2.4211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 1.3748 2.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5650 1.1675 3.2379 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8139 1.8725 4.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 2.0057 5.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7719 2.7492 6.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 2.0532 7.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 2.7354 8.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 4.1132 8.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9046 4.8089 7.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 4.1269 6.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 -1.8003 2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3564 7.5479 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1831 7.6515 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 7.8589 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5579 5.6037 0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 5.5001 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0076 3.6966 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -0.0691 -0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1572 1.0698 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7511 3.7920 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -2.4576 -2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -2.9978 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0943 0.3638 -4.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3677 -0.4619 -3.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7700 -2.5678 -4.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2280 -4.0553 -6.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4277 -4.6168 -7.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1676 -3.6969 -7.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -2.2153 -5.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6412 -0.1784 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 1.3233 5.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2036 2.8647 4.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 2.5548 4.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1196 1.0135 5.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1955 0.9764 7.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6321 2.1919 9.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 4.6462 9.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8209 5.8852 7.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3913 4.6703 5.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2430 -1.8068 2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5928 -2.8255 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9226 -1.3030 3.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 13 60 1 0 0 0 0 14 15 1 0 0 0 0 14 27 2 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 28 41 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > ZINC04067541 $$$$ ZINC04067541 -OEChem-08230709463D 72 76 0 1 0 0 0 0 0999 V2000 0.8902 7.3355 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 5.8286 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1210 5.1407 -0.5991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0860 3.7838 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 3.1294 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 1.7500 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 1.0207 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2243 1.6672 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 3.0497 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4563 3.6876 -0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 1.0398 -0.0903 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2777 1.7773 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 0.1197 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -1.2067 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -2.1356 -2.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -1.4038 -3.6184 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4046 -1.0963 -3.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3522 -0.1677 -3.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 0.6858 -2.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2970 1.8861 -2.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7339 -2.3137 -4.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0021 -2.8339 -4.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 -3.6716 -6.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 -3.9822 -6.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 -3.4582 -6.7521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 -2.6237 -5.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1077 -1.7501 0.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2740 -1.0613 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 0.2722 1.1986 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6272 0.9630 2.4206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7297 1.3675 2.7390 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 1.1736 3.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 1.8781 4.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 2.0198 5.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7749 2.7629 6.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 2.0659 7.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3544 2.7476 8.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 4.1261 8.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9155 4.8228 7.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6748 4.1412 6.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -1.8002 2.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 7.5569 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2392 7.6630 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8433 7.8602 -0.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6007 5.6072 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 5.5011 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0415 3.6968 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 -0.0568 -0.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 1.0949 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7116 3.8196 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6916 -2.4413 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 -2.9996 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 0.3526 -4.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 -0.4794 -3.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7897 -2.5882 -4.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -4.0808 -6.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4580 -4.6339 -7.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 -3.7006 -7.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 -2.2140 -5.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 0.2290 1.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 1.3251 5.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 2.8678 4.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 2.5728 4.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1161 1.0302 5.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1837 0.9886 7.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 2.2033 9.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4441 4.6587 9.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 5.8996 7.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4090 4.6855 5.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2424 -1.8067 2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5923 -2.8254 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9220 -1.3029 3.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 28 41 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > ZINC04067541 $$$$ ZINC04067541 -OEChem-08230709463D 72 76 0 1 0 0 0 0 0999 V2000 1.0113 7.3571 -0.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2259 5.8464 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 5.1775 -0.6107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0188 3.8200 -0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1798 3.1472 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 1.7672 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0103 1.0556 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 1.7206 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2084 3.1038 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3874 3.7598 -0.7922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4968 1.0370 -0.0839 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3090 1.7623 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 0.1197 -1.2633 C 0 0 3 0 0 0 0 0 0 0 0 0 2.5057 -1.2067 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 -2.1356 -2.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 -1.4028 -3.6183 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3975 -1.0950 -3.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 -0.1669 -3.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 0.6862 -2.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 1.8864 -2.5527 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7232 -2.3123 -4.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9907 -2.8327 -4.9693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2467 -3.6700 -6.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 -3.9800 -6.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9708 -3.4558 -6.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -2.6216 -5.6796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 -1.7476 0.0397 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2485 -1.0647 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 0.2660 1.2024 C 0 0 3 0 0 0 0 0 0 0 0 0 2.6177 0.9506 2.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7223 1.3376 2.7609 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5549 1.1745 3.2294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7997 1.8717 4.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4862 2.0306 5.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 2.7659 6.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0558 2.0606 7.6579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 2.7353 8.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 4.1149 8.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 4.8200 7.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6646 4.1455 6.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2047 -1.8071 2.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5540 7.5882 -1.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3557 7.6919 0.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 7.8673 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 5.6153 0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 5.5116 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 3.7007 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 -0.0223 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1098 1.1621 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6297 3.8983 -1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5056 0.2357 1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0643 -3.1078 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 0.3538 -4.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 -0.4788 -3.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7804 -2.5875 -4.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2361 -4.0794 -6.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4381 -4.6315 -7.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 -3.6977 -7.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 -2.2117 -5.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8479 0.0329 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5086 1.3062 5.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 2.8560 4.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 2.5960 4.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0724 1.0463 5.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1138 0.9825 7.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5434 2.1844 9.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4034 4.6420 9.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 5.8978 7.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4174 4.6963 5.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -1.7997 2.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5270 -2.8368 2.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 -1.3219 3.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 13 1 0 0 0 0 13 19 1 0 0 0 0 13 14 1 0 0 0 0 13 60 1 0 0 0 0 14 27 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 2 0 0 0 0 28 41 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 39 2 0 0 0 0 38 67 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > ZINC04067541 $$$$ ZINC04074525 -OEChem-08230709463D 64 69 0 0 0 0 0 0 0999 V2000 5.2584 5.0595 -3.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2154 6.2185 -3.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3429 6.8970 -5.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2191 7.9642 -5.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9695 8.3655 -4.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 7.6859 -2.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9695 6.6027 -2.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0418 6.1117 -1.4741 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9558 6.8336 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5026 7.8421 -1.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4097 8.6806 -1.1073 N 0 0 0 0 0 0 0 0 0 0 0 0 9.8187 8.5798 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7854 9.4609 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1855 9.3372 1.9737 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 8.3477 2.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 7.4778 2.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2748 7.5730 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3554 6.7289 0.5192 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 4.9809 -0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8831 5.4719 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1031 4.3412 -0.0099 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8106 4.5428 0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2530 5.8155 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 6.0131 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 4.9478 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7590 3.6789 1.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 3.4625 0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6418 2.1091 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4408 1.3429 0.0540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 2.3312 2.0235 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4349 2.8744 2.4541 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6566 1.5944 2.8907 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5314 1.3424 0.7386 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2967 1.8199 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 2.5292 -0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2229 2.9951 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8182 2.7558 -2.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6541 2.0494 -2.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 1.5812 -1.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 3.3434 -3.7683 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3192 5.4033 -3.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 4.6480 -4.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6921 4.2889 -3.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7546 6.5934 -5.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3097 8.4877 -6.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6529 9.1967 -4.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2082 10.2319 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9280 10.0150 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9859 8.2703 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3106 6.7165 2.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7805 4.5348 -0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1455 4.2360 -1.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3645 5.9181 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 6.2169 0.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 3.4517 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 6.6508 0.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 7.0041 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 5.1139 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 0.4317 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 2.7159 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 3.5470 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 1.8644 -3.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 1.0303 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3957 1.7204 2.0229 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 10 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 19 1 0 0 0 0 9 18 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 64 1 0 0 0 0 30 31 2 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 M CHG 1 64 -1 M END > ZINC04074525 $$$$ ZINC04074535 -OEChem-08230709463D 65 70 0 1 0 0 0 0 0999 V2000 -2.7964 7.4391 6.5691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 8.1930 5.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 8.7979 4.6416 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3933 9.5328 5.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 9.3005 3.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 8.2434 2.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2835 7.2220 4.0526 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6457 6.5343 3.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6344 7.5210 4.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9116 7.2439 4.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3204 6.0180 3.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6864 5.6861 3.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0723 4.4316 3.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1320 3.4663 3.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8016 3.7516 3.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3644 5.0375 3.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0614 5.3472 3.5852 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0688 6.2994 4.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9538 5.4844 2.9598 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0797 4.5657 2.8366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 4.4162 3.8604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 3.5027 3.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1481 2.7274 2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2385 2.8606 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1961 3.7858 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 3.9379 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 3.2049 0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3926 1.8712 0.1168 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5012 1.0081 0.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3203 2.7590 -0.9904 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 0.9057 0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1864 -0.0460 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8435 -0.8724 1.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6090 -1.8079 2.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6537 -1.9306 3.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6831 -1.1125 2.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 -0.1711 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9468 -3.1129 4.2423 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4560 9.2526 5.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9227 6.8334 6.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 8.1540 7.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6670 6.7928 6.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 10.2818 3.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1197 9.3335 2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 8.7032 2.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5386 7.7545 1.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4262 6.4235 4.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1225 4.1798 3.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4644 2.4776 2.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0847 2.9937 2.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 5.6482 5.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1671 6.8997 4.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5999 5.5866 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9250 5.0161 4.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7519 3.3905 4.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 2.0152 2.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 1.0035 -0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8279 -0.7805 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -2.4472 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -1.2100 3.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2564 0.4674 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4062 9.8515 4.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6862 9.8978 6.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 8.7634 5.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 4.8899 -0.3567 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 17 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 15 2 0 0 0 0 14 49 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 65 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC04074535 $$$$ ZINC04074804 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 1.9924 1.1540 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7269 0.6066 0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3947 1.4193 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2137 2.7881 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 3.3251 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1595 2.5220 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1040 4.8099 -0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 5.6104 1.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 5.4449 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 6.1993 2.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 6.1805 3.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6774 5.4087 3.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 4.6467 2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 4.6513 1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3361 3.7643 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2407 3.8410 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1380 2.9242 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3974 2.1940 -2.1536 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5418 1.2841 -3.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4942 1.0631 -4.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 0.1584 -5.1092 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8285 -0.5369 -5.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8783 -0.3318 -4.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7450 0.5779 -3.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8615 0.7978 -2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6478 1.7037 -2.6092 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3851 -1.2199 -4.6160 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4334 -0.2627 -4.5504 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1997 -2.0708 -5.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5624 -2.2069 -3.2982 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6116 -3.1962 -3.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1576 -4.0170 -4.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2133 -4.9898 -3.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 -5.1553 -2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1835 -4.3428 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1231 -3.3643 -1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 -6.3842 -2.1796 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8588 0.5104 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 -0.4615 0.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 0.9976 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 2.9471 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 5.0498 -0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 5.0933 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 5.2990 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1364 6.6657 0.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3840 6.8115 3.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6614 6.7725 4.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 5.4033 3.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 4.0415 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 4.5598 -0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 3.5132 -2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 2.2155 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 2.3462 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5649 1.6004 -3.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8231 -0.0095 -5.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9318 -1.2431 -6.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3262 -2.0984 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5393 -3.8916 -5.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8560 -5.6248 -4.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8030 -4.4737 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4775 -2.7302 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0110 -0.0056 -1.3428 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 13 2 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 27 28 2 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M CHG 1 62 -1 M END > ZINC04074804 $$$$ ZINC04106948 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 5.7527 5.2641 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1963 3.9028 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 2.7562 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 1.7209 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 2.2731 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8878 3.6192 -0.2402 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8396 4.5430 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8453 4.4843 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 5.3899 -1.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 6.3759 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7652 6.4351 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 5.5225 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3453 7.3519 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3848 8.2091 0.6981 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3124 7.2933 -1.1008 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3631 8.2198 -1.0818 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2946 8.1634 -1.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4001 9.1382 -1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4502 10.1202 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4828 11.0338 -0.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4790 10.9751 -1.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4383 9.9954 -2.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4037 9.0791 -2.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4164 9.9410 -3.8544 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3112 8.9110 -4.8394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4972 11.8753 -1.8997 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6544 11.5133 -1.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6822 12.4392 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8593 12.0558 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9635 10.7565 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8999 9.8909 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7916 10.2840 -0.8228 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.2014 10.3044 0.6089 N 0 3 0 0 0 0 0 0 0 0 0 0 -12.2857 9.1632 1.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1359 11.0735 0.7460 O 0 5 0 0 0 0 0 0 0 0 0 0 2.5311 1.5515 0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4475 0.1711 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -0.4963 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 0.1996 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 1.5680 1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 2.2475 0.8618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7130 5.4224 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 6.0295 -0.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 5.3252 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9679 2.6533 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2670 0.6790 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 3.7248 -1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 5.3412 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 7.1959 1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 5.5677 1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 6.6097 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2596 7.4022 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6782 10.1659 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5184 11.7946 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3708 8.3194 -3.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3786 9.0297 -5.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3222 7.9374 -4.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1525 8.9804 -5.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5654 13.4435 -1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6767 12.7527 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9760 8.8790 0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2926 -0.3732 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2183 -1.5650 0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7105 -0.3276 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5740 2.1052 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 3.3156 1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 64 1 0 0 0 0 40 41 1 0 0 0 0 40 65 1 0 0 0 0 41 66 1 0 0 0 0 M CHG 2 33 1 35 -1 M END > ZINC04106948 $$$$ ZINC04109535 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 2.8438 -4.4340 4.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 -3.4791 3.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 -3.3749 2.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3200 -2.5027 1.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -1.7234 1.6715 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4315 -1.8381 2.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2175 -2.7103 3.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6973 -0.7887 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 -0.6884 -0.3922 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 0.2093 -1.4487 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 0.3811 -2.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7831 -0.2264 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 -0.0584 -3.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0599 0.7222 -4.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 1.3285 -4.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2751 1.1603 -3.5396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 1.8098 -3.7107 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7658 2.6126 -4.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5083 1.5413 -2.9518 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9904 0.9041 -5.3638 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7682 1.5870 -6.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0766 0.3708 -5.2252 O 0 5 0 0 0 0 0 0 0 0 0 0 4.9482 0.0503 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5946 1.4229 0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6052 2.2900 0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8965 1.8057 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9222 2.6642 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6779 4.0408 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7602 4.9856 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4595 6.3094 -0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1335 6.7362 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8775 7.9260 -0.6426 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1460 5.8650 -0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3772 4.5362 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3456 3.6492 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5403 7.3191 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6349 7.5421 -2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4861 6.7646 -3.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5693 6.9659 -4.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8086 7.9515 -5.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9616 8.7328 -4.5538 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8746 8.5279 -3.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1690 4.5025 -0.9914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 -5.4067 4.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3281 -4.0468 5.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7742 -4.5393 5.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 -3.9777 2.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5810 -2.4221 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3315 -1.2420 2.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9512 -2.7968 4.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8416 0.7115 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 -0.8326 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -0.5341 -3.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 1.9339 -5.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4975 -0.0631 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5735 -0.2766 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0859 0.7439 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9200 2.2828 -0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 4.0171 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2996 8.2605 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4945 6.9468 -0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0834 5.9974 -2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2313 6.3558 -5.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8764 8.1112 -6.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3676 9.5030 -5.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2129 9.1384 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3166 4.3043 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8733 5.2670 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3362 3.5869 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 4 48 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 35 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 34 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 43 1 0 0 0 0 30 31 1 0 0 0 0 30 36 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 62 1 0 0 0 0 39 40 1 0 0 0 0 39 63 1 0 0 0 0 40 41 2 0 0 0 0 40 64 1 0 0 0 0 41 42 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 43 67 1 0 0 0 0 43 68 1 0 0 0 0 43 69 1 0 0 0 0 M CHG 4 17 1 19 -1 20 1 22 -1 M END > ZINC04109535 $$$$ ZINC04109536 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 9.1621 -3.6812 -4.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5426 -3.2970 -3.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0058 -3.8703 -2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 -3.5235 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4041 -2.5910 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9378 -2.0206 -2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5138 -2.3723 -3.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 -2.2150 0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2302 -2.7510 1.5256 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5795 -2.4840 2.7373 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1017 -2.9779 3.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2642 -3.7397 3.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7812 -4.2219 5.1099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1374 -3.9573 6.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 -3.2044 6.3177 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4576 -2.7140 5.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6918 -4.4808 7.5740 N 0 3 0 0 0 0 0 0 0 0 0 0 8.1263 -4.2484 8.6274 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7134 -5.1440 7.5645 O 0 5 0 0 0 0 0 0 0 0 0 0 5.6770 -1.2088 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4229 -1.8893 0.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3030 -1.1226 0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 0.2631 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2999 1.0476 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 0.4571 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1823 1.2735 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 0.6414 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4293 -0.7644 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5119 -1.3189 0.2559 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 -1.5074 0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 -0.9415 0.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0572 -1.7237 0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 1.4403 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 1.7679 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6659 2.9533 -1.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 3.2516 -2.8492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 2.3690 -3.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2461 1.1862 -2.9752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 0.8855 -1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1037 2.7747 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6263 -4.5330 -5.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1008 -2.8389 -5.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2073 -3.9494 -4.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8096 -4.5907 -2.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8063 -3.9714 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -1.3023 -2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1576 -1.9286 -4.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7660 -1.9558 2.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 -3.9507 2.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6871 -4.8098 5.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4772 -3.0001 7.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5518 -2.1259 5.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7719 -0.5243 -0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7278 -0.6463 1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 0.7190 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3938 2.1209 0.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9777 -2.7982 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4441 0.8571 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5003 2.3644 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0505 3.6447 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 4.1758 -3.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 2.6037 -4.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 0.4968 -3.5302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1885 -0.0386 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 3.2099 -0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 3.1449 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8161 3.0553 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 44 1 0 0 0 0 4 5 1 0 0 0 0 4 45 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 50 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 22 32 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 31 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 33 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 40 67 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04109536 $$$$ ZINC04109538 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 2.7700 -0.7996 -6.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5455 0.0748 -6.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 0.4558 -4.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 0.0195 -3.5754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 0.3932 -2.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 1.1986 -2.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7035 1.6398 -3.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 1.2735 -4.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 1.6929 -5.8934 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2107 1.3469 -7.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7493 1.7488 -8.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 0.5305 -7.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4773 0.1642 -8.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -1.1135 -9.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4119 -2.3321 -8.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8174 -3.5043 -9.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -3.4575 -9.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 -2.2387 -10.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3369 -1.0667 -9.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 1.5582 -1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0117 1.0704 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7127 1.5685 1.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 2.7079 1.7809 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 3.5307 1.1465 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 4.7010 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4884 5.0551 3.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 6.2110 3.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 7.0220 3.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 6.6759 1.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 5.5185 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3166 8.2634 3.6644 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1340 8.9785 3.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 8.5697 4.7593 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.7931 0.7618 1.8482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1519 -0.4622 1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 -1.2140 1.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8225 -0.7536 2.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4764 0.4603 3.5357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4667 1.2203 2.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 -1.8462 -6.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3302 -0.5533 -7.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3979 -0.6317 -5.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4442 -0.6082 -3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4761 0.0599 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5821 2.2667 -3.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 0.9642 -9.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 0.0233 -8.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3275 -2.3685 -8.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2683 -4.4565 -8.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8143 -4.3732 -10.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 -2.2021 -10.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7876 -0.1144 -9.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0057 -0.0195 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0412 1.4281 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 3.2868 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2398 4.4248 3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5403 6.4843 4.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0755 7.3118 1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 5.2487 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 -0.8207 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 -2.1622 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6139 -1.3446 3.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 0.8137 4.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 2.1678 3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 12 2 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 64 1 0 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC04109538 $$$$ ZINC04122906 -OEChem-08230709463D 72 76 0 0 0 0 0 0 0999 V2000 3.4210 6.2947 -2.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 5.6739 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4743 4.1489 -1.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 3.5690 -0.3099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 2.2141 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5123 1.5863 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 0.2118 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -0.5520 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 0.0829 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 1.4579 -0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3327 -2.0256 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2724 -2.5972 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -2.7376 -0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7762 -2.0651 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7130 -2.6897 0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7507 -4.1457 0.6203 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4299 -4.7474 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4411 -4.2073 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 -4.7347 1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3155 -3.9930 2.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2696 -4.5741 3.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6325 -5.9003 3.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0366 -6.6426 2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 -6.0636 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 -6.9938 -0.0067 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.6010 -6.4895 3.8943 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7887 -6.0310 5.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0577 -5.1729 5.5954 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9069 -6.5844 5.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8998 -5.9444 7.2706 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8518 -6.3314 8.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7726 -7.3199 7.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7402 -7.7240 8.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8125 -7.1509 9.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7954 -7.5498 10.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8364 -6.9740 12.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9162 -5.9928 12.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9503 -5.5816 11.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8767 -6.1530 10.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8933 -5.7538 9.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 7.3812 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4133 5.9907 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2612 5.9546 -3.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3711 5.9779 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 6.0140 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4666 3.8449 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 3.8087 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 2.1773 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2568 -0.2752 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0122 -0.5039 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0742 1.9494 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1922 -2.2043 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -1.0013 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3465 -2.4637 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7160 -2.2808 0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0813 -4.4927 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5025 -5.8307 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4365 -4.5605 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7278 -4.5484 -1.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0336 -2.9615 2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7335 -3.9972 4.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3190 -7.6740 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1362 -7.2274 3.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7669 -7.6575 6.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 -6.3998 5.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7170 -7.7656 6.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4475 -8.4853 8.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5146 -8.3094 10.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5931 -7.2824 12.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9703 -5.5525 13.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2438 -4.8205 11.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1738 -4.9947 9.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 31 40 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 36 69 1 0 0 0 0 37 38 2 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 39 40 1 0 0 0 0 40 72 1 0 0 0 0 M END > ZINC04122906 $$$$ ZINC04157269 -OEChem-08230709463D 66 70 0 0 0 0 0 0 0999 V2000 -0.6297 -6.1376 -8.6509 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -5.3776 -7.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 -6.3761 -6.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 -4.4946 -6.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 -4.5151 -7.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8975 -3.5331 -8.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 -2.7420 -9.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1929 -2.9323 -8.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 -3.9175 -7.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2281 -4.7058 -7.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5781 -1.9238 -8.8129 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3546 -1.4443 -10.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7384 -2.6633 -8.4576 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5385 -0.7096 -7.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 -0.9688 -6.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2582 -0.8439 -6.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6524 -1.1066 -4.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 -1.4979 -4.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3688 -1.6279 -4.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9808 -1.3582 -5.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 -1.7809 -2.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 -1.5178 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 -1.9282 -0.4215 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9219 -1.9188 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8473 -2.3991 1.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0585 -2.9237 1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2971 -2.9459 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3221 -2.4402 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2922 -2.3403 -2.2451 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1244 -0.9383 -1.4298 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7118 -0.7057 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4063 0.0469 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 -0.6451 -0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 0.0453 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0112 1.4276 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 2.1195 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4054 1.4292 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -6.7667 -9.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4866 -6.7614 -8.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -5.4262 -9.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5663 -5.8347 -5.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 -7.0000 -6.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 -7.0052 -6.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5901 -3.7832 -7.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1616 -5.1184 -6.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9738 -3.9531 -6.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0468 -3.3841 -9.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 -1.9749 -9.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2615 -4.0691 -6.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 -5.4728 -6.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9889 -0.5405 -6.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6912 -1.0096 -4.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6356 -1.9352 -3.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9431 -1.4543 -5.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9951 -1.5191 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 -2.3814 2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7970 -3.3074 1.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2243 -3.3472 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0942 -0.0827 -1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4753 -0.1205 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 -1.6625 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2102 -1.7250 -0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 -0.4954 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 1.9669 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 3.1995 0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 1.9698 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 29 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > ZINC04157269 $$$$ ZINC04172381 -OEChem-08230709463D 70 73 0 0 0 0 0 0 0999 V2000 5.4928 3.6482 -4.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3852 4.5712 -2.8499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 6.0049 -3.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6906 4.5200 -2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 4.1117 -1.9615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6413 2.8545 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7435 3.2077 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1627 1.8050 -2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 2.3161 -0.4734 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8447 1.3497 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 0.6581 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 -0.2245 1.9689 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0130 -0.1806 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0952 0.7727 0.4872 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2639 1.0028 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3865 0.2865 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3399 -0.6902 1.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1426 -0.9258 1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 0.9109 1.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7228 -0.1491 1.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5991 0.0902 2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 1.3856 2.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 2.4416 1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0576 2.2126 1.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 1.6186 2.4010 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8282 1.6079 3.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0170 1.4867 4.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2501 1.7419 3.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 1.7311 5.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0940 1.8660 5.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0292 2.0113 4.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3690 2.1323 4.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7881 2.1204 6.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8682 1.9826 7.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5255 1.8553 6.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2277 2.2560 6.5054 N 0 3 0 0 0 0 0 0 0 0 0 0 -10.6303 2.2455 7.7594 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1060 2.3873 5.5329 O 0 5 0 0 0 0 0 0 0 0 0 0 4.5430 3.6393 -4.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 4.0100 -4.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7329 2.6379 -3.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0534 6.6624 -2.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9549 6.3323 -3.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 6.0414 -3.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0263 3.4861 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4514 5.1100 -2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5240 4.9272 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3594 3.8892 -2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9757 4.9024 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6662 2.5563 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7178 3.0722 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6319 4.2461 0.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 1.7843 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1809 2.0580 -2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1557 0.8249 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 3.0484 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3034 1.7611 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3082 0.4776 -0.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2234 -1.2617 1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0922 -1.6811 2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1134 -1.1533 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 -0.7260 2.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 3.4436 1.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7066 3.0323 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9704 1.8495 3.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9424 1.6235 6.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7032 2.0250 3.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0928 2.2405 4.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2030 1.9746 8.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8088 1.7479 7.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 3 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 50 1 0 0 0 0 7 51 1 0 0 0 0 7 52 1 0 0 0 0 8 53 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 56 1 0 0 0 0 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 19 1 0 0 0 0 12 13 2 0 0 0 0 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 57 1 0 0 0 0 16 17 1 0 0 0 0 16 58 1 0 0 0 0 17 18 2 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 61 1 0 0 0 0 21 22 1 0 0 0 0 21 62 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 M CHG 2 36 1 38 -1 M END > ZINC04172381 $$$$ ZINC04172545 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 0.1333 2.5670 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 0.2362 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -0.6111 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -2.0270 -0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 -2.9086 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 -4.1246 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -3.9637 -0.9968 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -2.7231 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 -2.0612 -2.9035 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -3.5364 -3.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -3.1945 -5.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -4.3885 -6.1708 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -4.4268 -7.7807 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -5.6892 -8.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -3.9871 -7.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 -3.2107 -8.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -1.9167 -8.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2207 -0.9612 -9.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -1.3024 -9.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -2.5984 -9.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7114 -3.5520 -9.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 -2.9640 -10.2479 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2297 -4.1051 -10.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5047 -2.1237 -10.8030 O 0 5 0 0 0 0 0 0 0 0 0 0 1.9995 -0.1042 -10.6337 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 -5.3799 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -5.3390 2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -6.5115 2.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 -7.7265 2.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -7.7739 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 -6.6080 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 -2.6094 2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -1.5591 2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 -1.2820 4.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -2.0485 5.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 -3.0937 4.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 -3.3788 3.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 3.6239 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 2.3436 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 2.3371 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 1.9431 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 1.9496 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 0.0063 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 0.0128 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -0.4525 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -0.3200 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -3.8844 -3.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -4.3203 -3.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 -2.8466 -5.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -2.4106 -5.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -5.1567 -5.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9723 -1.6516 -8.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 0.0504 -9.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -4.5640 -8.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -4.3914 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -6.4809 3.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -8.6418 2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -8.7254 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -6.6462 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -0.9631 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 -0.4676 4.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -1.8298 6.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 -3.6873 5.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 -4.1946 2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 30 1 0 0 0 0 29 57 1 0 0 0 0 30 31 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04172545 $$$$ ZINC04172601 -OEChem-08230709463D 66 69 0 0 0 0 0 0 0999 V2000 0.1333 2.5670 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1406 1.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 0.2362 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -0.6111 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6841 -2.0270 -0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4599 -2.9086 0.9197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 -4.1246 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -3.9637 -0.9968 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 -2.7231 -1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 -2.0612 -2.9035 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -3.5364 -3.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4312 -3.1945 -5.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1360 -4.3885 -6.1708 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 -4.4268 -7.7807 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0923 -5.6892 -8.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -3.9871 -7.8858 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5312 -3.2107 -8.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 -1.9168 -8.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2198 -0.9617 -9.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 -1.3026 -9.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -2.5976 -9.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7115 -3.5518 -9.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8706 -0.2625 -10.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8373 -5.3799 1.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1265 -5.3390 2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1618 -6.5115 2.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2431 -7.7265 2.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9438 -7.7739 1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2427 -6.6080 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5315 -2.6094 2.3627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7829 -1.5591 2.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 -1.2820 4.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -2.0485 5.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4056 -3.0937 4.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 -3.3788 3.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 3.6239 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7107 2.3436 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7300 2.3371 -0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7180 1.9431 -0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 1.9496 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1698 0.0063 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 0.0128 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5901 -0.4525 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -0.3200 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 -3.8844 -3.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0510 -4.3203 -3.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4389 -2.8466 -5.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7132 -2.4106 -5.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7144 -5.1567 -5.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 -1.6514 -8.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5836 0.0502 -9.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -2.8640 -10.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 -4.5636 -8.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6458 -0.2566 -11.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 0.7188 -10.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -0.4973 -10.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -4.3914 2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -6.4809 3.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 -8.6418 2.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -8.7254 0.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -6.6462 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 -0.9631 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 -0.4676 4.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7175 -1.8298 6.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0334 -3.6873 5.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9224 -4.1946 2.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 4 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 9 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 14 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > ZINC04172601 $$$$ ZINC04210379 -OEChem-08230709463D 62 65 0 0 0 0 0 0 0999 V2000 1.9765 2.4649 -8.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5643 1.5455 -7.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6236 0.6280 -6.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4175 -0.2654 -5.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4049 -1.1845 -5.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -2.0918 -4.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9982 -2.0841 -3.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 -1.1638 -4.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -0.2571 -5.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 -3.0042 -2.7234 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8350 -3.5078 -2.0435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 -3.0938 -2.2635 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6227 -4.5579 -1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6711 -4.9766 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9331 -4.2339 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1521 -4.9184 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3374 -4.2124 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3233 -2.8219 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -2.1415 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 -2.8367 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 -0.4113 0.0035 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.4922 -2.1309 -0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1154 -1.9047 1.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3914 -1.1283 0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5878 -1.8142 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7567 -1.1433 0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7630 0.2619 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9514 0.9890 0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9193 2.3493 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7239 3.0351 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5539 2.3645 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5474 0.9593 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3592 0.2320 0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5208 -4.8728 -0.4839 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4613 -6.2960 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3265 -5.1451 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2982 -5.6110 -0.7486 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 3.0188 -7.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 1.8661 -9.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1685 3.1647 -8.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 0.9916 -7.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3586 2.1444 -6.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3385 -1.1875 -6.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -2.8075 -4.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0779 -1.1574 -3.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 0.4590 -5.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -3.2792 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5620 -5.8525 0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1627 -5.9951 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9913 -2.3058 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4410 -1.3366 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3423 -2.8619 1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5865 -2.8941 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6756 -1.6881 0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8852 0.4709 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8339 2.9057 0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7261 4.1150 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6352 2.9093 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4255 0.7500 0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 -6.7110 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 -6.5662 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4716 -6.6965 -0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 50 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 33 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 36 37 3 0 0 0 0 M END > ZINC04210379 $$$$ ZINC04230070 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 -1.9153 -3.5138 8.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -2.8927 6.9137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6467 -3.6114 5.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0528 -3.0314 4.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 -3.5579 3.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8685 -3.0406 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 -3.5724 0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -4.6312 1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0743 -5.1522 2.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6170 -4.6124 3.4729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 -5.2056 -0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 -4.4570 -1.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -5.3837 -2.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8995 -6.6098 -1.6912 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3069 -6.4839 -0.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 -7.8215 -2.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7920 -7.8208 -3.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -9.0172 -4.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -10.2152 -3.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2295 -10.2193 -2.3176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9244 -9.0262 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 -2.9913 -1.4426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 -2.2286 -0.4509 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4491 -0.8352 -0.5883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0903 -0.0432 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2760 -0.5369 1.4875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 1.4555 0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 2.0853 1.5426 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 3.4288 1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0059 4.1183 0.6985 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7639 4.0627 2.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 3.2883 4.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 3.8795 5.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5980 5.2306 5.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3314 6.0544 4.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9049 5.4708 2.9825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6441 6.2930 1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7948 7.6425 1.9908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 8.2190 3.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4763 7.4504 4.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4164 -3.0017 9.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 -4.5701 8.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 -3.4119 8.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 -1.8364 6.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4295 -2.9946 6.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 -4.6678 5.7732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 -3.5096 5.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5685 -2.2206 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 -3.1696 0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 -5.9752 2.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -5.0125 4.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5652 -5.1711 -3.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0095 -6.8856 -4.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5585 -9.0173 -5.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0535 -11.1495 -4.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0094 -11.1565 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4662 -9.0300 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -2.5519 -2.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7419 -0.4405 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1655 1.7622 0.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5148 1.7644 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5560 1.5353 2.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 2.2151 3.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6582 3.2575 6.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 5.6691 6.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 5.8594 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5892 8.2741 1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 9.2913 3.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7968 7.9107 5.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 2 0 0 0 0 22 58 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 40 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 39 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > ZINC04230070 $$$$ ZINC04230346 -OEChem-08230709463D 63 66 0 1 0 0 0 0 0999 V2000 1.7766 -9.1388 1.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 -8.6299 0.1081 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6778 -8.9864 -0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 -7.1229 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 -6.5244 0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -6.4402 0.1784 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1786 -5.0392 0.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0615 -4.3818 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 -2.9076 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1287 -2.1976 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -0.8197 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 -0.1365 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -0.8380 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 -2.2160 0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1050 1.2221 0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 1.8345 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 1.1765 2.3652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4433 3.3043 1.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1175 4.0650 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2408 5.4372 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6763 6.0650 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9961 5.3221 2.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8828 3.9438 2.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1950 3.2178 3.6790 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 -9.1161 -0.0853 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 -10.2716 -0.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0489 -10.7284 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1900 -11.9045 -1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -12.6239 -2.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8021 -12.1644 -1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6613 -10.9905 -1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2054 -13.7799 -2.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5371 -14.1936 -3.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4932 -15.4851 -4.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5273 -16.6944 -3.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 -17.8790 -4.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4130 -17.8545 -5.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3846 -16.6452 -6.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4245 -15.4606 -5.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 -10.2288 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4150 -8.7823 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7623 -8.7679 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3253 -6.9188 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 -4.9146 0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -2.7280 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 -0.2701 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2274 -0.3027 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2165 -2.7607 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 3.5783 -0.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 6.0251 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7663 7.1410 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 5.8186 3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9234 -10.1664 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -12.2624 -2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -12.7245 -2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6766 -10.6327 -0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0248 -13.4257 -3.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0970 -14.3430 -2.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 -16.7136 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 -18.8238 -3.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 -18.7800 -5.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3310 -16.6260 -7.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 -14.5158 -5.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 25 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 38 2 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 39 63 1 0 0 0 0 M END > ZINC04230346 $$$$ ZINC04231771 -OEChem-08230709463D 67 71 0 0 0 0 0 0 0999 V2000 -10.7402 4.5642 6.7279 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8780 5.1801 5.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7989 5.8179 4.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9253 6.3828 3.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1306 6.3092 2.8485 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2111 5.6755 3.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0834 5.1068 4.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2917 7.0293 1.2484 S 0 0 0 0 0 0 0 0 0 0 0 0 -10.2232 7.9558 1.1106 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6535 7.4108 1.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.0220 5.8276 0.1413 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7911 5.1816 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7377 3.7928 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5214 3.1505 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3382 3.8943 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3952 5.2886 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6148 5.9252 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0328 3.2092 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9847 1.9957 -0.0856 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8932 3.9276 0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 3.2768 -0.0143 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5539 3.9697 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2531 3.2870 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 4.0505 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 5.4483 0.1066 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1742 6.1230 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3877 5.4406 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 4.0817 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 3.3536 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 1.9499 -0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 1.2554 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1804 1.8969 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3219 1.1634 -0.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 -0.2560 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5410 -0.8974 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -1.2665 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4200 -1.8504 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0419 -2.0753 -0.3556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4107 -1.7100 -1.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1609 -1.1214 -1.4919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2638 -2.6503 -0.3942 F 0 0 0 0 0 0 0 0 0 0 0 0 -10.9997 5.3026 7.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4098 3.7080 6.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7113 4.2364 6.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8571 5.8751 5.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0823 6.8815 3.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1540 5.6218 2.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9264 4.6082 5.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7226 5.5744 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6521 3.2189 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4807 2.0731 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4830 5.8657 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6595 7.0025 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9316 4.8952 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5966 5.0471 0.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9441 5.9889 0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 7.2012 0.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3124 5.9978 0.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3746 3.5662 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1637 1.4172 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0885 0.1777 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -0.5133 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6338 -0.6173 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 -1.0948 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9115 -2.1350 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8949 -1.8846 -2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -0.8361 -2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 49 1 0 0 0 0 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 23 32 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 67 1 0 0 0 0 M END > ZINC04231771 $$$$ ZINC04232094 -OEChem-08230709463D 61 64 0 0 0 0 0 0 0999 V2000 -12.7019 -1.7555 -10.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3577 -1.8030 -10.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6033 -2.9606 -10.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3703 -3.0042 -9.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8914 -1.8900 -8.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6480 -0.7339 -8.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8790 -0.6889 -9.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5472 -1.9375 -8.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5332 -1.5298 -9.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2541 -1.5164 -8.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2210 -1.1301 -9.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9219 -1.1154 -9.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6447 -1.4900 -7.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 -1.8830 -6.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9834 -1.8895 -7.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 -1.4764 -7.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -1.8247 -6.0168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -1.8118 -5.5454 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 -2.1735 -4.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3235 -2.5111 -3.5366 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -2.1599 -3.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 -1.7724 -4.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3100 -1.7614 -4.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5841 -2.1327 -2.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5636 -2.5132 -1.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2517 -2.5358 -2.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -2.9226 -1.6062 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 -2.5248 0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -2.9878 0.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -2.9360 0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 -0.7661 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1407 -0.0516 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 1.3280 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3841 1.9938 0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 1.2781 0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5338 -0.1014 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4232 3.7265 0.3566 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -13.4753 -2.0672 -10.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9039 -0.7381 -11.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6987 -2.4268 -11.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9773 -3.8311 -10.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7810 -3.9087 -9.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2757 0.1353 -8.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4683 0.2156 -9.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3455 -2.9547 -7.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5501 -1.2656 -7.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4361 -0.8404 -10.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1191 -0.8152 -9.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4767 -2.1776 -5.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7899 -2.1889 -6.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -1.1767 -7.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0405 -1.5426 -6.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8073 -1.4815 -5.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -1.4616 -4.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6027 -2.1204 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -2.7974 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4702 -3.4258 -1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -0.5714 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7515 1.8863 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 1.7973 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -0.6603 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 42 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 61 1 0 0 0 0 M END > ZINC04232094 $$$$ ZINC04259656 -OEChem-08230709463D 60 63 0 1 0 0 0 0 0999 V2000 -12.1399 -3.8829 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3855 -4.2829 0.3533 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.9495 -3.9594 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0289 -3.6265 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0260 -4.3062 0.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9300 -2.2845 0.2730 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6688 -1.6743 0.2673 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5735 -0.3819 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2464 0.2601 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1414 1.6514 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8989 2.2473 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7519 1.4670 0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8514 0.0834 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0898 -0.5208 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 2.0587 0.1746 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 2.6736 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8711 2.7657 2.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 3.2299 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 3.8927 2.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 4.3094 2.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 4.0637 1.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4774 3.2339 0.1497 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2278 -5.7028 0.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1699 -6.4129 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0089 -7.7780 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9680 -8.5001 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0877 -7.8586 -1.7329 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2461 -6.4926 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2891 -5.7712 -0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0302 -8.5689 -2.4083 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8024 -9.9717 -2.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9430 -10.5872 -3.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0458 -11.0779 -2.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0944 -11.6376 -3.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0355 -11.7165 -4.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9302 -11.2310 -5.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8841 -10.6661 -4.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5758 -4.2063 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2601 -2.7999 1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1210 -4.3576 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7319 -1.7410 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4664 0.2231 0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0327 2.2588 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8168 3.3225 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9568 -0.5196 0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1663 -1.5965 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 4.0689 3.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6677 4.8264 3.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 4.3224 0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1353 -8.2769 -0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8447 -9.5638 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1179 -5.9930 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4125 -4.7075 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8703 -10.1331 -3.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7357 -10.4354 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0898 -11.0202 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.9580 -12.0166 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8531 -12.1572 -5.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8842 -11.2926 -6.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0206 -10.2867 -5.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 23 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 1 0 0 0 0 6 41 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 42 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 21 2 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 36 2 0 0 0 0 35 58 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 M END > ZINC04259656 $$$$ ZINC04260387 -OEChem-08230709463D 69 72 0 0 0 0 0 0 0999 V2000 -0.5216 21.8661 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6118 20.3388 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0817 19.9146 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 18.3873 0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5448 17.9911 0.1288 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8016 16.6585 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1157 16.2058 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3804 14.8544 0.1299 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 13.9379 0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 14.3970 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 15.7500 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 12.4885 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7539 12.0907 0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5864 11.6060 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 10.1675 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 9.4055 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5089 10.0052 0.0677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5724 8.0578 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3638 7.3494 0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 6.0497 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1044 5.3065 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 3.8449 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 3.1072 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2340 1.7451 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1633 1.7623 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 3.1676 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3418 3.9104 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 5.2693 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1165 5.9806 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1376 7.3381 0.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 7.9670 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2464 9.4639 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 10.1567 -1.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9965 11.5288 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9276 12.2109 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0184 11.5166 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1778 10.1438 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7714 13.5528 0.0548 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0216 22.2638 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0047 22.2543 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 22.1684 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 19.9411 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 19.9506 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 20.3123 -0.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5648 20.3028 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 17.9896 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 17.9991 -0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 16.9148 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4017 14.5034 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1881 13.6917 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7300 16.1057 0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 11.9234 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4455 9.9124 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4282 9.9034 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 7.5783 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3111 5.5158 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2390 3.6145 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1526 1.1771 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 1.2298 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 3.3950 -0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2488 5.8128 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9813 7.6610 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9647 7.6701 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2190 9.6250 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 12.0694 -2.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9645 12.0475 2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 9.6020 2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 47 1 0 0 0 0 4 48 1 0 0 0 0 5 6 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 57 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 58 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 M END > ZINC04260387 $$$$ ZINC04261104 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 2.9999 -10.2957 -6.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 -9.2735 -5.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9592 -9.4125 -4.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -8.4747 -3.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 -7.3978 -4.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -7.2585 -5.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 -8.1959 -6.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2982 -6.2030 -3.6234 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 -5.5036 -4.6033 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9075 -6.8836 -2.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7552 -5.1070 -2.9664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 -4.4209 -3.7906 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5467 -3.6363 -3.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5658 -3.0006 -4.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6493 -3.0756 -5.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7202 -2.3533 -5.8781 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3503 -1.8071 -4.7557 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6886 -2.1715 -3.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0175 -1.8110 -2.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 -1.4724 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3091 -1.1436 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6320 -1.1377 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6476 -1.4682 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3451 -1.8041 -1.8523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9334 -0.8081 1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8358 -0.5862 2.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3581 -0.1620 3.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6379 -1.1132 4.8203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1221 -0.7244 6.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3160 0.6162 6.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 1.5678 5.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 1.1786 4.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1385 -2.1827 -7.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4324 -2.7818 -8.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -2.6082 -9.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9656 -1.8469 -9.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6736 -1.2529 -8.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2634 -1.4188 -7.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3492 -11.0880 -6.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5037 -9.8173 -7.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7428 -10.7211 -5.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3835 -10.2515 -3.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 -8.5835 -2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4618 -6.4175 -6.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8086 -8.0872 -7.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7480 -4.9401 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -3.4483 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9752 -3.6157 -6.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9714 -1.4725 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5214 -0.8863 0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6757 -1.4627 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1356 -2.0611 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1944 0.1971 2.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 -1.5070 2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 -2.1603 4.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3452 -1.4679 6.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6907 0.9202 7.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1824 2.6152 5.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3293 1.9221 3.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 -3.3802 -8.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2941 -3.0707 -10.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2883 -1.7157 -10.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5484 -0.6590 -9.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8168 -0.9547 -6.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 45 1 0 0 0 0 8 9 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 64 1 0 0 0 0 M END > ZINC04261104 $$$$ ZINC04261310 -OEChem-08230709463D 72 76 0 0 0 0 0 0 0999 V2000 -0.9404 9.3003 -3.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2263 9.5244 -4.7538 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2320 8.6154 -4.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0964 7.5353 -3.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1300 6.6020 -3.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 6.7662 -4.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4289 7.8453 -5.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 8.7738 -5.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5279 9.8363 -6.2263 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 11.0256 -5.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5657 8.0026 -6.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5832 7.0126 -5.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9882 5.4482 -2.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9707 5.3091 -2.1181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 4.5487 -2.6621 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8514 3.4534 -1.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8126 2.5869 -1.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6710 1.4347 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6274 0.5011 -0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0951 -0.3858 0.3695 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7747 -0.0242 0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 1.0678 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 1.7872 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 2.0273 1.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 2.6919 1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2389 3.1315 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5917 2.8937 -1.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 2.2250 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4266 3.7915 0.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0379 4.0022 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 4.7440 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3535 6.1260 1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 6.8065 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7201 6.1049 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7044 4.7228 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5128 4.0424 0.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7618 -1.4969 0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0764 -1.7588 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7329 -2.8519 1.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0789 -3.6917 1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7679 -3.4368 2.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1077 -2.3421 1.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3828 8.3405 -4.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 9.2932 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6624 10.0964 -4.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1924 7.4131 -3.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1028 6.0487 -4.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1084 10.8110 -5.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 11.7939 -6.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 11.3789 -4.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9045 6.9893 -4.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1882 6.0361 -6.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4332 7.2571 -6.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 4.6597 -3.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7160 2.7105 -2.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6313 0.4758 -0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9683 1.6891 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 2.8746 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 3.2331 -2.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1172 2.0403 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2325 3.0398 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3700 4.5889 1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4355 6.6741 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5565 7.8863 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6510 6.6365 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6231 4.1746 0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5005 2.9626 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5862 -1.1061 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7568 -3.0537 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5931 -4.5482 2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2597 -4.0947 3.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0840 -2.1434 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 12 51 1 0 0 0 0 12 52 1 0 0 0 0 12 53 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 29 1 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 40 41 2 0 0 0 0 40 70 1 0 0 0 0 41 42 1 0 0 0 0 41 71 1 0 0 0 0 42 72 1 0 0 0 0 M END > ZINC04261310 $$$$ ZINC04265421 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 -15.6578 2.8593 1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2241 3.3904 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7180 3.6488 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2843 4.1799 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7781 4.4383 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3444 4.9694 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8717 5.2107 -2.6569 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6058 5.6884 -2.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0826 5.9452 -4.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7953 6.4304 -4.1685 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0283 6.6596 -3.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5453 6.3991 -1.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8342 5.9197 -1.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6241 7.1884 -3.1816 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2632 6.9972 -4.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6173 8.6948 -2.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3803 9.4021 -4.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7762 8.7834 -4.9637 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7506 6.5170 -2.2159 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4179 6.4932 -2.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 6.9498 -3.4392 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 5.9635 -1.4809 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1822 5.9716 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5727 5.3334 -0.5954 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2699 3.8567 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 3.1605 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 1.7769 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 1.0897 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4747 1.7781 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4719 3.1739 -0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 4.1507 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 5.4439 -0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 6.5305 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 6.3395 -1.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7734 5.0586 -1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9438 3.9656 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.0184 2.6752 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.2985 3.5953 0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6779 1.9290 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5834 2.6544 1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2040 4.3206 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3586 4.3848 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7381 2.7185 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6436 3.4439 0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2641 5.1101 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4188 5.1743 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7983 3.5080 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7038 4.2334 -0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3243 5.8996 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6812 5.7657 -4.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3876 6.6304 -5.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9425 6.5745 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2393 5.7209 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0888 8.8951 -1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5891 9.0562 -2.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 6.0896 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 6.9993 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0109 5.4048 -2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 5.8178 0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 3.6953 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8184 1.2329 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 0.0098 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4010 1.2375 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4946 7.5314 -0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9082 7.1917 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8325 4.9136 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3533 2.9672 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6202 10.7193 -3.9096 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 17 68 1 0 0 0 0 19 20 1 0 0 0 0 19 56 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 32 1 0 0 0 0 24 25 1 0 0 0 0 24 59 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 28 29 2 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 35 2 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC04265421 $$$$ ZINC04283220 -OEChem-08230709463D 66 69 0 0 0 0 0 0 0999 V2000 -0.7490 1.3046 -1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8173 0.6525 -1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 1.4071 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2233 0.8980 -1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5787 1.5461 -2.8684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6348 1.0766 -3.6269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3447 -0.0361 -3.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9967 -0.6844 -2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9338 -0.2184 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 -0.8543 -0.1343 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 -1.9969 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 -2.5659 1.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8964 -2.0440 2.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4228 -3.6544 2.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8735 -4.2447 3.2134 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 -5.3387 3.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8846 -5.8960 4.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4919 -7.0233 5.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 -7.5441 6.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9419 -6.9458 7.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -5.8234 6.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7998 -5.2939 5.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2074 -4.1947 5.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7333 -2.9976 5.4017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 -2.9406 6.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0689 -1.7545 4.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8897 -1.8162 4.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 -0.6515 3.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 0.5762 4.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 0.6447 4.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6141 -0.5123 5.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4828 -7.4625 8.5163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 -6.7984 9.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 -5.8408 9.5966 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2412 -7.2347 10.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 -8.3385 11.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -8.7368 12.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1930 -8.0527 13.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0423 -6.9615 13.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 -6.5487 12.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 2.3834 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 0.7636 -1.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8028 -0.4263 -1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2840 1.2589 0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 2.4695 -1.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0284 2.4177 -3.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9085 1.5822 -4.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1722 -0.3982 -3.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5517 -1.5531 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4073 -1.7029 0.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2946 -2.7510 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2214 -4.0292 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1795 -5.8401 3.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3305 -7.4881 5.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4849 -8.4178 7.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4999 -5.3623 7.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 -2.7737 3.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 -0.6978 3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 1.4851 3.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 1.6062 5.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5236 -0.4574 5.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1348 -8.8763 10.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2011 -9.5876 12.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7842 -8.3717 14.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2940 -6.4316 14.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 -5.6971 12.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 54 1 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC04283220 $$$$ ZINC04284046 -OEChem-08230709463D 73 78 0 1 0 0 0 0 0999 V2000 -7.4964 -0.1812 -3.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9707 0.3975 -4.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9813 1.7721 -4.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5172 2.5681 -3.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0378 1.9898 -2.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0319 0.6148 -2.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5284 4.0668 -3.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6848 4.7134 -2.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7177 5.6042 -1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8640 6.1937 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9715 5.9000 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9353 5.0135 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7921 4.4200 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6791 4.4699 -4.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9719 4.1237 -4.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0279 4.4976 -4.8638 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7901 5.2091 -6.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4968 5.5503 -6.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4413 5.1809 -5.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9685 4.6071 -4.2661 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0544 6.4179 -4.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7391 7.0094 -4.7126 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5725 6.6899 -5.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8105 8.5138 -4.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 9.1326 -3.9872 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 6.5427 -3.8713 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3832 6.4908 -4.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1715 6.8312 -5.5167 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 6.0619 -3.5964 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 6.0324 -4.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 5.5212 -3.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7205 4.0622 -2.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3667 3.3960 -2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 2.0224 -2.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8100 1.3162 -2.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 1.9746 -3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8657 3.3596 -3.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8774 4.3058 -3.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 5.5996 -3.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1235 6.6603 -4.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 6.4424 -4.6757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9201 5.1605 -4.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 4.0935 -4.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4884 -1.2552 -2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5520 -0.2244 -4.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5706 2.2242 -5.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4524 2.6119 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4423 0.1627 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4125 5.8368 -2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6733 6.8866 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0836 6.3634 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2379 4.7843 0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9825 3.7274 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1573 3.5643 -3.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0383 4.2306 -4.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6148 5.4980 -6.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3110 6.1059 -7.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4309 5.4476 -5.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2211 6.7374 -3.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8764 6.7652 -4.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8034 6.2710 -2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 7.0378 -4.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0572 5.3689 -5.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9050 6.1058 -2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 3.9461 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1791 1.5014 -1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 0.2446 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7852 1.4188 -3.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7205 7.6619 -4.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 7.2742 -5.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 4.9945 -5.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 3.0943 -4.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7526 9.1662 -5.3580 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 49 1 0 0 0 0 10 11 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 52 1 0 0 0 0 13 53 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 54 1 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 18 2 0 0 0 0 17 56 1 0 0 0 0 18 19 1 0 0 0 0 18 57 1 0 0 0 0 19 58 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 24 25 2 0 0 0 0 24 73 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 39 1 0 0 0 0 31 32 1 0 0 0 0 31 64 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 38 1 0 0 0 0 38 43 2 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 41 42 2 0 0 0 0 41 70 1 0 0 0 0 42 43 1 0 0 0 0 42 71 1 0 0 0 0 43 72 1 0 0 0 0 M CHG 1 73 -1 M END > ZINC04284046 $$$$ ZINC04287540 -OEChem-08230709463D 68 71 0 0 0 0 0 0 0999 V2000 3.1973 12.5272 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4713 11.7678 -0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9895 12.2379 -2.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7261 10.2903 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6662 9.4231 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 8.0682 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1939 7.5779 -0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 8.4507 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 9.8040 -0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4237 6.2454 -0.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7838 5.8118 -0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8425 4.3156 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 3.6827 0.0928 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0310 3.6805 -0.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0798 2.2822 -0.0211 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2255 1.6752 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 0.2042 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5189 -0.4493 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5692 -1.8251 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3948 -2.5668 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 -1.9276 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 -0.5458 -0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8956 0.0816 -0.0625 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4060 0.4609 -1.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0652 0.2941 -2.2656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0676 1.0797 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6072 1.5853 -2.5642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3564 2.1622 -2.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5589 2.2410 -1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 1.7421 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2573 1.1621 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4528 -3.9232 -0.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2056 -4.5040 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0396 -3.8172 -2.3332 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1363 -5.9759 -1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3324 -6.7685 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2611 -8.1422 -0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0074 -8.7355 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8174 -7.9562 -2.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8803 -6.5812 -2.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8282 12.1923 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2680 12.3344 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 13.5959 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4006 11.9607 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4723 11.6970 -2.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 13.3066 -2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0602 12.0451 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 9.8053 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0689 7.3912 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2669 8.0720 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8456 10.4833 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3553 6.2905 0.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2073 6.0845 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8526 4.1916 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1358 2.2487 0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4335 0.1237 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5244 -2.3292 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 -2.5085 -0.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2290 1.5250 -3.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9990 2.5536 -3.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 2.6981 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 1.8068 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6074 0.7730 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5348 -6.3069 0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 -8.7564 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9572 -9.8116 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6191 -8.4257 -3.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7321 -5.9741 -3.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 11 53 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 55 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 32 1 0 0 0 0 21 22 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 30 2 0 0 0 0 29 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 35 40 2 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 M END > ZINC04287540 $$$$ ZINC04295610 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -4.8126 7.9727 0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 8.9563 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 9.5426 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 10.4444 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 11.0519 2.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 11.9674 2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 12.2859 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 11.6769 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 10.7579 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 13.2657 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3529 13.7937 2.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4789 13.5758 -0.1558 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4027 14.5708 -0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0041 15.8817 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8950 16.9077 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2630 16.6803 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 17.7333 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5106 17.4758 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 16.1822 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0784 15.1374 0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7164 15.3663 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 14.2755 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 12.8968 0.3477 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2870 11.9475 0.4328 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6805 10.6554 0.8047 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 9.6507 0.8031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 9.8810 0.5654 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 8.2412 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 7.3635 1.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 6.0462 1.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 5.6152 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8922 4.3037 1.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8470 3.3643 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 2.0016 2.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0479 1.1192 1.9848 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7541 1.5451 1.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4866 2.8574 1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5303 3.7982 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 5.1603 1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4552 5.7637 0.8379 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1445 7.5255 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4597 7.1899 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6445 8.5021 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 9.7392 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8426 8.4270 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 10.8056 3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 12.4386 3.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 11.9234 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 10.2831 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 16.0870 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5480 17.9094 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8648 18.7414 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2232 18.2869 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0036 16.0044 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4339 14.1389 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2187 12.6724 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 10.4838 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 8.1994 2.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 7.9331 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4354 6.3338 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8996 3.9853 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 1.6564 2.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2326 0.0726 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0488 0.8236 1.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5216 3.1737 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 39 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 M END > ZINC04295610 $$$$ ZINC04327327 -OEChem-08230709463D 79 83 0 0 0 0 0 0 0999 V2000 4.1100 15.3552 2.7376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7505 14.0122 2.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 12.9685 3.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 11.7195 2.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7691 10.6418 3.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3923 9.3730 3.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7768 9.1691 1.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5519 10.2549 1.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9271 11.5213 1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 7.8119 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 6.8808 2.2748 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 7.6042 0.2764 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6229 6.3165 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 5.5932 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 4.3019 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 3.6441 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9976 2.3094 -1.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 1.7041 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2061 2.3894 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0358 3.6831 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 4.3362 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 5.7247 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 6.4798 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4100 7.6906 1.3344 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 8.3755 2.0898 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1548 9.6548 2.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0957 10.1899 2.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2154 10.4131 3.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 9.8590 3.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0285 11.7138 3.4764 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9859 12.4021 4.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 12.0232 4.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2680 12.7042 4.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8987 13.7750 5.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 14.1688 5.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 13.4863 5.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 13.9024 5.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3670 13.3644 4.3832 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 14.8788 5.9431 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 15.3725 5.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 14.4155 6.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 14.9310 6.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 16.3213 7.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0470 17.2783 6.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 16.7627 6.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0746 16.1386 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 15.5832 3.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1144 15.3006 3.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 13.8269 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 14.0367 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2447 10.8002 4.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 8.5363 3.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0807 10.1012 0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7497 12.3613 0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 6.0718 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2076 3.7748 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7750 1.7667 -1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 0.6783 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1401 1.8879 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8300 4.2026 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6153 6.0304 1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1916 7.9289 2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2264 12.1700 3.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6171 11.1924 3.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3041 12.4035 4.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6483 14.3039 6.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 15.0041 6.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4667 15.2547 6.5628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9137 15.4311 4.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 14.3568 7.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 13.4250 6.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 14.9897 5.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 14.2492 7.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9639 16.6886 7.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 16.2626 8.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 17.3369 5.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 18.2687 7.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 17.4445 6.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 16.7040 7.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 2 49 1 0 0 0 0 2 50 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 52 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 53 1 0 0 0 0 9 54 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 55 1 0 0 0 0 15 16 1 0 0 0 0 15 56 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 57 1 0 0 0 0 18 19 1 0 0 0 0 18 58 1 0 0 0 0 19 20 2 0 0 0 0 19 59 1 0 0 0 0 20 21 1 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 61 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 39 1 0 0 0 0 39 40 1 0 0 0 0 39 68 1 0 0 0 0 40 45 1 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 41 42 1 0 0 0 0 41 70 1 0 0 0 0 41 71 1 0 0 0 0 42 43 1 0 0 0 0 42 72 1 0 0 0 0 42 73 1 0 0 0 0 43 44 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 44 45 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 M END > ZINC04327327 $$$$ ZINC04330224 -OEChem-08230709463D 70 73 0 0 0 0 0 0 0999 V2000 -7.4401 -4.1516 -1.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 -3.7872 -2.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3724 -2.8865 -3.3269 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4115 -2.4621 -4.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4086 -1.5850 -5.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4520 -1.1520 -6.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4914 -1.5957 -7.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4938 -2.4824 -6.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4541 -2.9055 -5.5204 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5339 -1.1346 -8.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3997 -0.3612 -9.0048 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6125 -1.5709 -9.5273 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7783 -1.2049 -10.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4938 -2.0301 -11.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6799 -1.7061 -12.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1548 -0.5130 -13.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3396 -0.1689 -14.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8163 0.9945 -15.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0981 1.8513 -14.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8996 1.5484 -13.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4242 0.3604 -12.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 -0.0040 -11.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4836 0.8732 -10.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4047 0.5841 -9.1067 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7852 1.4761 -8.2215 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6258 1.1386 -6.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0975 0.1025 -6.5071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8616 2.0483 -5.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 1.4768 -4.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1746 2.1770 -3.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 3.3871 -4.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9122 4.1002 -3.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 3.6032 -1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4349 2.3966 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 1.6796 -2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6922 0.4922 -2.1212 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5797 0.0433 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1099 4.3817 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6632 3.9607 -0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2827 4.8575 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3631 -3.2475 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4035 -4.6283 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6383 -4.8386 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3982 -4.6913 -3.5761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3578 -3.3105 -3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1505 -1.2429 -4.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2268 -0.4702 -6.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7524 -2.8311 -7.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6807 -3.5864 -5.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9086 -2.9534 -11.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2372 -2.3730 -13.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8937 -0.8237 -15.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9601 1.2567 -16.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6927 2.7678 -14.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3412 2.2212 -12.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9969 1.7580 -10.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4711 2.3365 -8.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3515 3.0212 -5.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 2.1693 -6.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 3.7754 -5.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4482 5.0454 -3.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 2.0129 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5271 -0.0755 -0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 0.7764 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0906 -0.9134 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 4.1837 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 5.4472 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 2.9191 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 5.8991 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 4.5552 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 46 1 0 0 0 0 6 7 1 0 0 0 0 6 47 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 48 1 0 0 0 0 9 49 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 38 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > ZINC04330224 $$$$ ZINC04335810 -OEChem-08230709463D 71 74 0 0 0 0 0 0 0999 V2000 -12.7261 -9.7247 1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5491 -8.8117 1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7346 -8.6202 2.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6406 -7.8297 2.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8060 -7.6024 3.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6950 -6.8010 3.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4064 -6.2159 1.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2510 -6.4432 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3573 -7.2498 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2178 -5.3565 1.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4876 -5.1560 2.6559 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9415 -4.7935 0.5129 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7762 -4.1009 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7837 -2.7164 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6040 -2.0093 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 -2.6862 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3910 -4.0801 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 -4.7828 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5735 -6.1396 0.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3086 -6.7730 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5035 -8.2886 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1367 -1.9315 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1454 -0.6366 0.1846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0537 0.0805 0.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0446 1.4252 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0024 2.0150 0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 2.1966 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 3.3956 0.8313 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 3.2585 2.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8643 1.9946 2.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 1.8582 4.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 2.9795 4.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 4.2400 4.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 4.3821 2.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4118 1.3968 0.5508 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 1.8508 0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 3.0862 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 3.5478 -0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 2.7751 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0457 1.5410 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7658 1.0772 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3203 -9.2654 2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3473 -9.8708 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3492 -10.6884 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9259 -7.8480 0.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9549 -9.2711 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0297 -8.0548 4.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0471 -6.6249 3.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0341 -5.9895 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0081 -7.4293 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7154 -2.1918 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 -0.9321 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 -4.6074 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8679 -6.4163 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6455 -6.5331 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5386 -8.7718 -0.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9441 -8.6454 0.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 -8.5285 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2051 -2.4562 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8903 -0.3908 -0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5169 2.4501 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 1.1183 2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5096 0.8746 4.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1094 2.8706 5.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2425 5.1144 4.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7765 5.3669 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 3.6884 -0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 4.5111 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2385 3.1359 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8975 0.9393 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6167 0.1130 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 2 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 35 1 0 0 0 0 27 61 1 0 0 0 0 28 29 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 40 2 0 0 0 0 39 69 1 0 0 0 0 40 41 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 M END > ZINC04335810 $$$$ ZINC04335864 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 -3.6744 8.9563 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 9.5426 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2279 10.4444 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7572 11.0519 2.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7312 11.9674 2.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 12.2859 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 11.6769 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6652 10.7579 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 13.2657 1.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 13.7968 2.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 13.5723 -0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 14.5697 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0021 15.8783 -0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8904 16.9065 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2581 16.6839 -0.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1855 17.7393 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5027 17.4864 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 16.1953 0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0756 15.1484 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7139 15.3724 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 14.2793 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1736 12.9030 0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 11.9493 0.4346 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 10.6596 0.8141 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7963 9.6489 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 9.8716 0.5307 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2447 8.2423 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1260 7.3572 1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 6.0413 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6545 5.6187 1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9203 4.3088 1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 3.3624 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1224 2.0013 2.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0943 1.1120 1.9546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8042 1.5294 1.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 2.8401 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 3.7878 1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3280 5.1484 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 5.7404 0.7574 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.8426 8.4270 -0.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4853 8.2556 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0273 9.7392 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 10.8056 3.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 12.4386 3.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2096 11.9234 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 10.2831 -0.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 16.0798 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 17.9062 -0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8553 18.7455 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2132 18.2993 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9978 16.0213 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4329 14.1519 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2205 12.6842 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 10.4940 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6639 8.2027 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0031 7.9396 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 6.3427 1.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 3.9970 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1177 1.6626 2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2818 0.0665 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0070 0.8026 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4723 3.1498 1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 1 0 0 0 0 12 21 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 38 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 M END > ZINC04335864 $$$$ ZINC04393127 -OEChem-08230709463D 60 62 0 0 0 0 0 0 0999 V2000 16.7901 14.4628 -0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2762 14.0077 1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2257 13.1093 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6893 12.6656 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2069 13.1164 -1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2540 14.0188 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5442 11.6859 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2190 12.4503 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0565 11.4556 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7313 12.2200 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5688 11.2253 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 12.1316 0.0005 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7741 10.8636 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4259 11.1985 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 10.2040 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 8.8709 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1972 8.5353 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1569 9.5282 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9070 7.8922 0.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 6.5413 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 5.6033 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0698 6.0459 0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 4.1128 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 3.4427 0.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1765 2.0859 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3726 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 -0.6845 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 0.0368 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 1.4132 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 -2.1589 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2061 -2.7841 -0.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 17.6107 15.1650 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6953 14.3543 2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8242 12.7537 2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7907 12.7664 -2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6558 14.3741 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6106 11.0550 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5939 11.0635 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1527 13.0812 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1694 13.0727 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1228 10.8247 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1061 10.8332 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6649 12.8509 -0.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6816 12.8424 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6351 10.5944 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6184 10.6029 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1272 12.2364 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 10.4641 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4947 7.4971 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2047 9.2667 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9348 6.3755 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9684 6.3701 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9390 3.8484 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9691 3.8342 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9596 1.8990 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9253 -0.5575 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 -0.4851 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 1.9712 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4260 -2.8129 -0.0358 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 38 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 40 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 12 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 13 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC04393127 $$$$ ZINC04393441 -OEChem-08230709463D 58 62 0 1 0 0 0 0 0999 V2000 -10.9553 6.7904 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0226 7.5016 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7532 7.1544 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2727 8.0362 -1.6410 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2098 8.9149 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3039 8.6052 -1.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0831 10.0548 -2.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8851 10.2724 -3.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7752 11.3349 -4.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8455 12.1906 -4.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0341 11.9836 -3.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1591 10.9215 -3.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0063 5.9799 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2814 6.4139 1.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5344 5.2394 1.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1540 4.8535 1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 5.3800 0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 4.7792 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 3.6429 1.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6326 3.1078 2.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 3.7068 2.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9995 3.4269 2.8409 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9951 4.3840 2.5393 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 2.9919 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 1.9397 0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1398 1.2329 0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0143 1.2041 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 2.7542 -1.5826 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7176 1.4183 -2.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6196 0.1065 -2.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7334 -0.9380 -3.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -0.6797 -4.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 0.6245 -4.9651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9194 1.6739 -4.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8480 7.2103 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9834 6.9177 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7093 5.7288 0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0473 9.6080 -3.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8501 11.5020 -4.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7528 13.0235 -5.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8661 12.6548 -4.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0875 10.7608 -2.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2784 5.6192 -0.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7103 5.1819 0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0093 6.7746 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5773 7.2119 0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 6.2616 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 5.1893 -0.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 2.2259 2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0785 2.5142 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 3.7484 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4583 -0.0958 -1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 -1.9577 -2.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 -1.4986 -5.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 0.8224 -6.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9913 2.6922 -4.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1389 1.8910 0.0013 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 6 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 40 1 0 0 0 0 10 11 2 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 23 2 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 2 0 0 0 0 33 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 M CHG 1 58 -1 M END > ZINC04393441 $$$$ ZINC04394045 -OEChem-08230709463D 63 66 0 1 0 0 0 0 0999 V2000 -3.6299 -0.9372 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5490 -2.3159 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3168 -2.9446 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 -2.1995 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2339 -0.8087 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4803 -0.1803 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 -0.2993 -0.8139 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1849 1.0569 0.8128 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 1.4876 1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2407 1.6368 3.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 2.4804 3.0499 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9544 1.9586 2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 1.8224 0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 -4.4465 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 -4.8606 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -6.3855 1.9514 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9182 -6.8276 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 -6.8061 3.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 -8.3097 3.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1589 -8.9789 2.5018 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 -8.9651 4.8281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1965 -8.1937 5.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 -8.8071 7.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2859 -10.1997 7.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2858 -10.9710 6.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 -10.3619 4.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3308 -10.8606 8.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3786 -12.2515 8.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4145 -12.8618 9.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 -12.0954 11.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3729 -10.7137 11.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3311 -10.0935 9.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4677 -12.8694 12.6610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -6.8618 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 -6.0636 0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 -0.4525 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4519 -2.9037 0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 -2.6916 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5446 0.8960 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2783 2.4437 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6602 0.7393 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0549 0.6573 3.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 2.0835 3.8204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 0.9802 2.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8072 2.6371 2.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 1.2959 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 2.8114 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 -4.8861 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3524 -4.7983 -0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2626 -4.4211 2.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 -4.5089 2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 -6.4684 3.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0005 -6.3864 3.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -7.1163 5.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2429 -8.2124 8.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 -12.0484 6.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2447 -10.9591 4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3835 -12.8500 7.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4474 -13.9391 10.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3736 -10.1205 11.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 -9.0158 9.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -8.1729 1.2978 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 2 3 2 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 40 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 9 14 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 32 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 M CHG 1 63 -1 M END > ZINC04394045 $$$$ ZINC04394049 -OEChem-08230709463D 79 83 0 1 0 0 0 0 0999 V2000 18.8465 -7.3114 -13.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 19.1949 -6.1391 -12.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7013 -5.8719 -11.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8596 -6.7771 -10.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5158 -7.9520 -11.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0048 -8.2166 -12.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3219 -6.4860 -9.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0862 -5.7769 -9.7222 O 0 0 0 0 0 0 0 0 0 0 0 0 15.4649 -5.4352 -8.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2604 -4.7448 -8.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6271 -4.3969 -7.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1975 -4.7388 -6.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4104 -5.4273 -6.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0354 -5.7775 -7.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5199 -4.3661 -4.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0931 -4.7096 -3.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4697 -4.3678 -2.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2549 -3.6720 -2.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6792 -3.3333 -3.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3088 -3.6724 -4.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5824 -3.3032 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0794 -3.6014 -0.2607 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2751 -2.5545 -1.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7928 -2.2968 0.0643 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5730 -1.7806 0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5325 -1.4301 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1214 -1.0687 1.4574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8801 -0.2150 1.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9913 1.1626 1.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8568 1.9535 1.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 1.3722 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4866 -0.0162 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6355 -0.8085 1.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1493 -0.6455 1.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 -1.7104 0.9115 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1379 -0.0385 2.1189 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3762 1.1845 2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8451 0.9754 4.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 0.5483 4.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 -0.7763 3.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 -0.5870 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4803 -3.6104 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3641 -3.8307 1.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 19.2316 -7.5198 -14.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 19.8524 -5.4319 -13.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 18.9735 -4.9561 -11.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 16.8617 -8.6612 -11.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7324 -9.1323 -13.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0410 -5.8790 -9.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1563 -7.4234 -9.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8193 -4.4804 -9.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6905 -3.8601 -7.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8569 -5.6895 -5.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9721 -6.3144 -7.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0300 -5.2462 -3.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9132 -4.6343 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7402 -2.8006 -3.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8672 -3.4078 -5.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5934 -3.0989 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4163 -1.6031 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7254 -1.9821 -0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7345 -0.5180 -0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9285 -0.5167 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9194 -1.9808 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9681 1.6223 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 3.0280 1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7208 1.9905 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -1.8837 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8552 2.0212 2.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4457 1.3920 2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9283 1.9068 4.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4280 0.1990 4.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 0.4227 5.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 1.3139 3.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8606 -1.5362 3.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 -1.0916 3.4689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 0.1052 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7896 -1.5484 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4420 -4.5356 0.8778 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 52 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 55 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 31 32 2 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 68 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 36 41 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 39 40 1 0 0 0 0 39 73 1 0 0 0 0 39 74 1 0 0 0 0 40 41 1 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 43 2 0 0 0 0 42 79 1 0 0 0 0 M CHG 1 79 -1 M END > ZINC04394049 $$$$ ZINC04396064 -OEChem-08230709463D 70 73 0 1 0 0 0 0 0999 V2000 9.6900 5.2729 3.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2518 5.7163 2.3617 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4233 6.3761 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0990 6.5919 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2580 7.2624 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7337 7.7145 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0552 7.5072 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9035 6.8358 0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2024 6.6269 -0.0579 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8180 7.4958 1.3642 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7522 7.6833 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0028 6.2470 1.0054 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1915 5.5236 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5348 6.6279 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6627 5.9795 1.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1548 7.7071 0.2303 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 8.7581 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 8.6896 0.6179 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1669 9.8107 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 10.6999 0.2832 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5244 10.2257 -0.7164 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8316 9.7605 -1.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1747 10.8974 -1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7954 11.9155 -2.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1007 10.7808 -2.3166 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 11.8798 -2.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 12.8380 -2.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9832 13.9232 -2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 14.0508 -4.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4576 13.0955 -4.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 12.0107 -4.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 9.5605 -2.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 8.5733 -3.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 7.3689 -3.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1047 7.1497 -1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2565 8.1327 -0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 9.3372 -1.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 5.7675 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 6.2128 -1.3424 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3386 4.8456 -0.5266 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6447 4.4305 -1.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7428 3.3987 -1.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6439 2.3185 -2.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3180 6.1316 4.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8679 4.5857 3.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4557 4.7630 4.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7238 6.2359 2.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0726 8.2344 -0.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4253 7.8650 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3550 5.7989 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4856 8.5819 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 5.1230 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 6.4118 2.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 9.5424 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8520 8.8763 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3031 12.7368 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4401 14.6712 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5447 14.8984 -4.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5048 13.1981 -5.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 11.2648 -4.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0060 8.7454 -4.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1722 6.5991 -3.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6238 6.2085 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8940 7.9583 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7129 10.1047 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 4.0014 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9711 5.2942 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6111 3.5497 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4308 1.5791 -2.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7756 2.1675 -3.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 14 16 1 0 0 0 0 14 15 2 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 51 1 0 0 0 0 19 20 3 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 66 1 0 0 0 0 41 67 1 0 0 0 0 42 43 2 0 0 0 0 42 68 1 0 0 0 0 43 69 1 0 0 0 0 43 70 1 0 0 0 0 M END > ZINC04396064 $$$$ ZINC04399090 -OEChem-08230709463D 70 75 0 1 0 0 0 0 0999 V2000 -0.0167 1.3781 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0855 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4107 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 0.0285 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2084 -0.6789 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -0.7071 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -0.9320 -1.3920 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2871 -1.5886 -1.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7355 -1.8395 -2.8724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9392 -2.5128 -3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6881 -2.9317 -1.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2340 -2.6777 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0379 -2.0021 -0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9637 -3.0864 0.3829 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4362 -2.7913 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3741 -3.3166 2.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2160 -4.6001 3.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0796 -5.0838 4.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0946 -4.2801 4.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2492 -2.9945 4.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3891 -2.5129 3.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4220 -2.7834 -4.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6012 -3.4430 -4.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6642 -3.4789 -6.4329 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1261 -2.6187 -6.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7081 -2.3908 -5.4989 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5279 -2.2846 -7.9345 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1741 -2.6459 -9.1986 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6810 -3.6044 -9.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1170 -2.7536 -10.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1828 -3.8947 -9.9887 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2775 -5.1521 -10.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2517 -5.9093 -9.9526 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 -6.8494 -10.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4515 -5.1380 -9.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0029 -3.8437 -9.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3903 -2.8358 -8.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2623 -3.1148 -7.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7177 -4.3913 -7.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -5.3996 -8.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1795 -1.5864 -9.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3397 -0.6278 -8.8517 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9592 1.9054 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 3.1654 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 1.9634 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7587 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4679 -0.1107 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5990 -1.6641 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1528 -1.5131 -3.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6214 -3.4542 -2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 -1.8014 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3306 -1.7122 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4610 -3.2653 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4203 -5.2265 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9590 -6.0882 4.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7670 -4.6566 5.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0421 -2.3667 4.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5099 -1.5085 2.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3024 -3.8349 -3.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6811 -1.8114 -7.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5503 -1.8240 -10.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6061 -2.9348 -11.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0489 -5.5126 -11.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8086 -1.8402 -8.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7911 -2.3357 -7.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8263 -4.5965 -7.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -6.3898 -8.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8970 -1.7075 -10.6976 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 2 3 2 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 46 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 9 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 19 57 1 0 0 0 0 20 21 2 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 42 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 37 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 40 2 0 0 0 0 39 67 1 0 0 0 0 40 41 1 0 0 0 0 40 68 1 0 0 0 0 41 69 1 0 0 0 0 42 43 2 0 0 0 0 42 70 1 0 0 0 0 M CHG 1 70 -1 M END > ZINC04399090 $$$$ ZINC04407775 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 -5.3148 2.7710 11.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7993 2.0157 10.8664 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1177 2.1339 9.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0057 2.9602 9.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3075 3.0797 8.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7260 2.3757 7.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8457 1.5432 7.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5374 1.4245 8.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6279 0.6155 8.6481 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0019 -0.0815 7.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2227 -0.9220 7.7306 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0806 -2.2261 8.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2004 -2.9958 8.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4621 -2.4644 8.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6042 -1.1618 7.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4844 -0.3908 7.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6611 -3.2900 8.4979 N 0 3 0 0 0 0 0 0 0 0 0 0 -12.7729 -2.8216 8.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5360 -4.4377 8.8860 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9844 2.5064 6.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9444 3.2802 5.9744 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2396 3.4044 4.7699 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1598 4.2079 4.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2029 4.8251 5.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 4.3387 3.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7286 5.1381 3.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0560 4.9406 1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 4.0741 1.3935 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 3.7368 2.2925 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 3.5928 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1709 2.0859 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3780 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.6791 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 0.0287 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3773 1.4120 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0470 -0.8942 -0.0407 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.9474 2.5860 12.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2916 2.4702 12.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3357 3.8329 11.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 3.5080 10.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4397 3.7205 8.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 0.9941 6.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2249 0.6383 6.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 -0.7248 7.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0947 -2.6426 8.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0894 -4.0133 8.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5900 -0.7466 7.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5954 0.6268 7.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3065 1.9582 5.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 2.9120 3.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2347 5.7723 3.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 5.3924 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 3.9712 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 3.9461 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 1.9050 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5567 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2229 -1.7590 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3049 1.9650 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 43 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 29 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 30 31 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 36 59 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04407775 $$$$ ZINC04428554 -OEChem-08230709463D 66 71 0 0 0 0 0 0 0999 V2000 -12.2895 1.1825 -0.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1122 1.9026 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9028 1.2440 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8689 -0.1494 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0578 -0.8697 -0.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2619 -0.2005 -0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5722 -0.8629 -0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5415 -2.2572 -0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3375 -2.9200 -0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1485 -2.1965 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1799 -0.8017 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3838 -0.1394 -0.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 -2.9094 -0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6715 -2.1577 -0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4522 -2.8136 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4737 -4.2767 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 -5.0262 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 -6.3879 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5860 -7.0427 -0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 -6.3443 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 -4.9372 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8499 -4.2260 -0.3952 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1815 -2.0643 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -2.6594 -0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.7217 0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0050 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0642 1.2507 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 1.9562 -0.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3777 1.4137 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3193 0.1638 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1352 -0.5470 0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 2.3169 0.0270 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5448 3.6888 -0.1057 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6546 1.8261 1.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 1.9005 -1.3494 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8674 2.4260 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7176 2.1322 -2.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0055 2.9604 -2.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9459 3.3323 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5072 3.3388 -0.8012 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.2337 1.7021 -1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1397 2.9822 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9843 1.8072 -0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0372 -1.9495 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1840 -0.7576 -1.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4620 -2.8172 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3138 -3.9997 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2600 -0.2415 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4078 0.9404 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 -1.0784 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3393 -4.5290 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4502 -6.9663 -0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -8.1223 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6941 -6.8676 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0435 -0.2526 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8139 1.6731 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 2.9326 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 -0.2572 1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 -1.5233 1.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9552 1.0695 -2.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1998 2.4437 -3.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8885 2.3582 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 3.8557 -3.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4686 2.5860 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3763 4.3201 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0809 3.8983 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 2 3 2 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 43 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 45 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 13 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 35 36 2 0 0 0 0 36 40 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 39 40 1 0 0 0 0 39 64 1 0 0 0 0 39 65 1 0 0 0 0 40 66 1 0 0 0 0 M END > ZINC04428554 $$$$ ZINC04444103 -OEChem-08230709463D 70 74 0 1 0 0 0 0 0999 V2000 0.6150 4.5510 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 3.1187 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 2.1716 1.0487 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7708 2.2911 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 2.5017 2.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 0.7486 0.6596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9226 0.3547 0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -0.9495 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 -1.8653 -0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 -1.4778 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4163 -0.1682 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 0.2157 0.7125 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7131 -0.7815 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -0.1672 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1686 -1.2348 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4854 -0.6466 0.8821 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2995 -0.1532 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4609 0.3233 0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3130 0.0840 1.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0561 -0.5186 2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6261 -0.8622 3.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4312 -0.6064 4.5002 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6711 -0.0079 4.3372 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1178 0.3328 3.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5586 0.9152 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0690 0.3427 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0465 1.0153 -2.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5018 0.4326 -3.1774 N 0 0 0 0 0 0 0 0 0 0 0 0 12.0763 -0.7654 -3.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5403 -1.2417 -4.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1583 -1.4724 -2.8924 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6225 -0.9837 -1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7936 -1.6180 -1.1263 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7389 -2.7855 -3.3884 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6285 -3.8514 -2.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4122 -4.5103 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4879 -5.4130 -1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2972 -5.2518 -2.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7687 -4.3088 -3.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5024 2.2315 -1.7138 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7021 4.6055 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2584 5.2257 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1851 4.8421 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8938 3.0642 -0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 2.8275 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 1.8269 3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2179 3.5309 2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0816 2.3822 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 1.0671 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 -1.2547 -0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4036 -2.8845 -0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 -2.1934 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5380 -1.5999 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6781 -1.1613 -0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2634 0.6512 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1233 0.2126 1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9935 -2.0533 1.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1336 -1.6146 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0821 -0.1315 -1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6622 -1.3294 3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0929 -0.8750 5.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2922 0.1863 5.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0832 0.8004 2.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0051 1.8133 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7061 -2.9721 -3.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8164 -2.8050 -4.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5773 -4.3752 -0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6323 -6.0999 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2139 -5.7926 -2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1633 2.6021 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 59 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 2 0 0 0 0 25 64 1 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 40 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 39 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > ZINC04444103 $$$$ ZINC04444117 -OEChem-08230709463D 70 74 0 1 0 0 0 0 0999 V2000 0.1501 -7.1749 2.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5250 -6.8587 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 -6.0898 0.5637 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8531 -5.2047 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8533 -6.9877 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -5.6716 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 -6.6274 -1.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -6.2445 -3.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5648 -4.9046 -3.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -3.9455 -2.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1659 -4.3269 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5077 -3.3849 -0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -2.0198 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8654 -1.1126 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 0.3490 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2012 1.2177 1.1598 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4450 1.6906 1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 2.4777 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0960 2.4658 3.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 1.6570 2.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0005 1.4484 2.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5931 2.0309 3.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8542 2.8268 4.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4854 3.0515 4.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5851 3.1516 3.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 3.8735 2.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6655 4.4031 2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4375 5.0819 1.8363 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1003 5.2881 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8611 5.9232 -0.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9581 4.8271 0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0841 4.1234 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 3.7051 0.3093 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 5.0942 -1.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8923 6.3889 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 6.5195 -1.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 7.8978 -1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4558 8.5270 -1.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4330 7.6074 -1.6542 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0409 4.2148 3.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0261 -6.2451 3.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 -7.7821 2.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 -7.7227 3.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -7.7885 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4301 -6.2515 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6178 -7.8727 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1551 -7.2901 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 -6.4398 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 -7.6745 -1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 -6.9931 -3.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8635 -4.6080 -4.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 -2.8994 -2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 -1.8682 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5691 -1.7766 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 -1.2642 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -1.3558 0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 0.5923 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 0.5006 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2928 1.4883 0.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5855 0.8307 1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 1.8660 3.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3309 3.2778 5.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0601 3.6704 4.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7818 3.1088 4.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0517 4.2806 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5850 5.1700 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8331 5.7243 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 8.3574 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5958 9.5906 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8933 4.6134 4.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 16 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 16 20 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 59 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 60 1 0 0 0 0 22 23 2 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 2 0 0 0 0 25 64 1 0 0 0 0 26 32 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 40 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 32 33 2 0 0 0 0 34 35 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 35 39 1 0 0 0 0 35 36 2 0 0 0 0 36 37 1 0 0 0 0 36 67 1 0 0 0 0 37 38 2 0 0 0 0 37 68 1 0 0 0 0 38 39 1 0 0 0 0 38 69 1 0 0 0 0 40 70 1 0 0 0 0 M END > ZINC04444117 $$$$ ZINC04464153 -OEChem-08230709463D 68 73 0 0 0 0 0 0 0999 V2000 -10.8443 -5.3937 2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3285 -5.5958 2.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7507 -5.1646 0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4014 -5.2774 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7754 -4.8772 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4050 -4.9911 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 -5.5066 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2810 -5.9126 1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6509 -5.7930 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2609 -5.6225 0.3206 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5204 -6.7839 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2609 -6.4350 0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 -5.1553 0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 -4.6061 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 -2.8821 0.1500 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0437 -2.2142 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1071 -0.7097 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1823 -0.1482 -0.1067 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0307 0.0122 -0.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0257 1.4111 -0.0631 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.1048 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 1.4353 -0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 1.5716 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1033 2.3471 2.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 2.4582 2.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 1.8201 2.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5939 1.0478 1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6400 0.8957 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 0.1227 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9585 -0.0131 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 0.6523 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 0.4949 -2.2958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -0.2668 -3.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2622 -0.9009 -3.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -0.7886 -2.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -8.1620 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4064 -8.4098 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8878 -9.6991 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0252 -10.7439 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6745 -10.5045 0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1792 -9.2207 0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2625 -5.9768 1.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2851 -5.7226 2.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0652 -4.3376 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1076 -6.6519 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9103 -5.0127 2.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3601 -4.4762 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9178 -4.6796 -1.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6974 -6.3182 2.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1387 -6.1051 2.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 -2.5948 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4381 -2.5195 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -0.4369 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 3.1737 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 2.8514 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 3.0555 3.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0347 1.9354 3.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5564 0.5636 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8733 -0.3706 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7526 0.9762 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 -0.3830 -4.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4660 -1.4961 -4.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1661 -1.2899 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0815 -7.5945 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9409 -9.8928 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4079 -11.7508 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -11.3244 1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1246 -9.0352 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 54 1 0 0 0 0 22 31 2 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 35 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 40 2 0 0 0 0 39 66 1 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 M END > ZINC04464153 $$$$ ZINC04464522 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 3.0066 8.9620 -5.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4122 7.5681 -5.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3254 6.8916 -4.2612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8148 5.6317 -4.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 4.9180 -3.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1838 3.6384 -3.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 3.0658 -4.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 3.7782 -5.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 5.0599 -5.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 1.7652 -4.3089 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7929 0.6520 -4.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 -0.3497 -4.6768 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 0.0529 -3.9804 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9121 1.3377 -3.7259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0483 2.3261 -2.8110 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 1.0750 -2.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 1.7102 -1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 2.8696 -1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4786 0.9903 -1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5500 1.6076 -0.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5475 0.8938 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4582 -0.5746 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2265 -1.2111 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1461 -2.5969 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2542 -3.3805 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5316 -2.8051 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6627 -1.3948 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9340 -0.8176 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0313 -1.6195 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9060 -3.0068 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6851 -3.6010 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 0.5961 -5.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9728 1.6454 -5.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 1.5844 -6.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4220 0.4914 -7.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5152 -0.5497 -7.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3345 -0.5037 -6.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0027 8.8703 -4.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 9.4780 -6.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 9.5307 -4.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0511 6.9995 -6.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 7.6598 -5.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0201 5.3636 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 3.0828 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 3.3315 -6.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4948 5.6158 -6.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 0.6556 -3.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8212 0.2816 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5199 0.0448 -1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4421 1.3783 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3245 -0.6227 0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1768 -3.0665 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1504 -4.4554 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0446 0.2567 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0114 -1.1730 -0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7908 -3.6203 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6033 -4.6779 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 2.5012 -4.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 2.3937 -6.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3449 0.4504 -7.6713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7319 -1.4000 -7.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -1.3170 -6.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC04464522 $$$$ ZINC04464561 -OEChem-08230709463D 68 74 0 1 0 0 0 0 0999 V2000 4.7580 0.4902 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 -0.0181 -0.3172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4336 0.8907 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7347 2.2429 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 3.1659 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4104 2.7407 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1088 1.3893 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 0.4657 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 0.9280 0.3024 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9520 1.6691 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6768 0.9121 1.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1088 -0.2375 2.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5169 -0.2561 3.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6879 -1.4590 4.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 -1.4504 5.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2670 -0.2494 6.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 0.9490 5.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 0.9509 4.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6424 2.2476 3.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5257 2.1542 2.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -1.3657 1.5604 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9003 -1.4290 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -0.3532 -0.4459 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1851 -0.5408 -1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.3775 -2.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3742 -1.8847 -2.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1705 -2.3305 -3.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 -1.4091 -4.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5383 -1.7296 -5.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 -0.5231 -6.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6459 0.4876 -5.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9677 -0.0657 -4.5110 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 1.9303 -5.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5245 2.4860 -6.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5620 3.8367 -6.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 4.6543 -6.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 4.1278 -5.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6816 2.7625 -5.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8714 2.1941 -4.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9212 1.0045 -4.7351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 -2.7793 -0.8645 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5834 3.6494 0.4444 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2012 5.0249 0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 1.0278 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4517 -0.3376 -0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8154 1.1681 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7585 2.5739 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9598 4.2186 0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8846 -0.5870 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5309 -2.3964 3.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1857 -2.3826 6.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5469 -0.2473 7.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 1.8832 6.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5863 2.4567 3.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 3.0550 4.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5628 2.1296 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 3.0286 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2131 -3.3880 -3.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4045 -2.7222 -6.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0919 -0.4049 -7.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 1.8571 -6.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4298 4.2618 -7.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4594 5.7115 -6.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4445 4.7722 -5.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 5.6414 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4909 5.1713 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 5.3111 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 2.9936 -4.6461 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 1 46 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 47 1 0 0 0 0 5 6 1 0 0 0 0 5 48 1 0 0 0 0 6 7 2 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 16 17 2 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 53 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 22 2 0 0 0 0 22 41 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 31 2 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 42 43 1 0 0 0 0 43 65 1 0 0 0 0 43 66 1 0 0 0 0 43 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC04464561 $$$$ ZINC04464712 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 -11.1236 16.1281 -3.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3785 14.8424 -2.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9174 14.0919 -3.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2339 12.9125 -3.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0107 12.4841 -2.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4760 13.2322 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1557 14.4138 -1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2656 11.1984 -2.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8666 11.4710 -1.9867 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0463 10.4108 -1.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5797 9.1363 -1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7505 8.0567 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3736 8.2471 -1.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8365 9.5290 -1.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6720 10.6067 -1.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1516 11.8577 -1.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7338 11.9850 -1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 7.0907 -1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8638 5.7851 -0.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6679 5.0667 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 5.9379 -0.7061 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1267 7.1227 -0.9181 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5638 7.9471 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5483 3.6098 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5437 2.9110 -0.4858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3362 3.0547 -0.2838 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2228 1.6727 -0.0836 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0688 1.1510 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 2.0212 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3267 1.8554 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 0.8689 -1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6257 0.7469 -1.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7009 1.5909 -1.6996 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 2.5678 -0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4162 2.7187 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 3.7048 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1321 3.8416 1.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 3.0196 1.4342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1051 3.1916 2.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1906 15.9201 -3.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9483 16.8167 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7708 16.5775 -3.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0915 14.4268 -4.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8740 12.3260 -4.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3055 12.8952 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5156 15.0003 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4415 10.5096 -2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6178 10.7494 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6459 8.9879 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1680 7.0646 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7706 9.6795 -1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4226 11.6296 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 11.3909 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4516 13.0316 -1.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8667 5.3871 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5423 3.6120 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0405 0.0779 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6268 0.2081 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -0.0142 -2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6193 1.4746 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4502 3.2148 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1208 4.3610 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 4.6077 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 2.7310 3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 9 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 49 1 0 0 0 0 12 13 1 0 0 0 0 12 50 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 22 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 29 38 2 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 62 1 0 0 0 0 37 38 1 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC04464712 $$$$ ZINC04464830 -OEChem-08230709463D 60 64 0 0 0 0 0 0 0999 V2000 2.8388 1.9268 -0.9559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 2.4848 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 1.6276 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 2.1316 -0.4799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0887 3.5103 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 4.3696 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2736 3.8519 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 4.0169 -0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3509 3.5677 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6749 3.9449 -0.8356 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5645 3.3889 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7376 3.7139 -1.6131 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0746 2.3538 -2.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7631 1.6221 -3.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1228 1.9071 -3.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9508 1.2059 -4.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2034 1.8220 -4.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0952 2.8780 -3.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8357 2.9132 -3.1985 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.1763 3.8130 -3.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4449 3.6687 -3.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4481 4.5317 -3.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2046 5.5665 -2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9349 5.7148 -2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9329 4.8486 -2.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2868 6.5020 -2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0753 7.4012 -1.4917 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 2.3142 -2.1567 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1004 4.9760 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9959 6.3521 -0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4335 7.4127 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7594 7.8003 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1617 8.7700 1.3816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2362 9.3590 2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9095 8.9749 2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 8.0021 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0450 1.8602 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 2.5829 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9017 0.9337 -0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 0.5617 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 1.4618 -0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 5.4368 -0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1238 4.5150 -0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 0.8249 -4.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6811 0.3460 -5.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0876 1.5286 -5.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6318 2.8724 -4.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4285 4.4177 -3.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7471 6.5141 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9525 4.9631 -1.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1331 4.7928 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 4.9458 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9631 6.5353 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6376 6.3823 -1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4817 7.3430 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1983 9.0699 1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5499 10.1191 2.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1865 9.4351 2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 7.7023 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5101 6.3593 -2.8279 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 42 1 0 0 0 0 7 43 1 0 0 0 0 8 9 2 0 0 0 0 9 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 28 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 60 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 31 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 55 1 0 0 0 0 33 34 1 0 0 0 0 33 56 1 0 0 0 0 34 35 2 0 0 0 0 34 57 1 0 0 0 0 35 36 1 0 0 0 0 35 58 1 0 0 0 0 36 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC04464830 $$$$ ZINC04465113 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 0.8070 15.9039 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 14.7259 -1.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 13.7317 -2.0403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7240 12.6110 -1.9357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6134 11.6059 -2.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 10.4673 -2.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 10.3286 -1.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3913 11.3374 -0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 12.4731 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0631 9.1717 -1.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 9.0854 -1.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 7.8224 -1.5422 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 7.1218 -1.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 7.8935 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9552 7.3785 -1.1947 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 5.6024 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 4.9336 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 5.5930 -0.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1984 3.6029 -0.5432 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 2.9812 -0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5152 1.6828 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2937 0.8810 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 0.3489 0.9037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4445 -0.3143 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5452 0.2337 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 -0.3966 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9140 -1.5625 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8307 -2.1079 1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5982 -1.4926 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 0.5829 -1.8510 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 10.2041 -1.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8944 11.4327 -2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7747 12.4711 -2.6274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1264 12.3003 -2.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6051 11.0866 -1.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7363 10.0383 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8400 15.5561 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5656 16.3326 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 16.6622 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1601 15.0737 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 14.2972 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0784 11.7138 -3.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3011 9.6848 -3.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0864 11.2321 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 13.2562 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 5.1779 -1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8229 5.4411 -0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 3.0757 -0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 1.1983 -0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 0.4096 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 1.1460 -0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 0.0230 -0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 -2.0493 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9509 -3.0182 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7537 -1.9196 2.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 11.5688 -2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 13.4208 -2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8108 13.1178 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6613 10.9599 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1114 9.0914 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC04465113 $$$$ ZINC04465255 -OEChem-08230709463D 69 72 0 0 0 0 0 0 0999 V2000 4.3953 12.6903 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7711 12.0910 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6286 12.4525 -1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 12.6521 -0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7015 10.5919 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9761 10.0278 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 8.6558 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 7.8376 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 8.4121 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3629 9.7853 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 6.3642 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6295 5.6494 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9613 6.3471 0.2868 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6951 5.8510 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1887 5.0165 2.2181 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 5.7242 0.1577 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2035 4.3306 0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0068 3.7124 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 4.3640 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9394 2.2417 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2983 1.5984 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 0.2257 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8130 -0.5131 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 0.1184 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 1.4905 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 -2.0122 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7328 -2.6100 -0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 -3.9664 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 -4.7031 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 -6.0612 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5492 -6.7389 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 -8.1416 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4743 -8.7653 -1.8258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -8.0337 -3.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5815 -6.6743 -2.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -5.9947 -1.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6589 -4.5927 -1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4006 12.2906 0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4457 13.7746 0.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7844 12.4328 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1839 12.0255 -2.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6790 13.5368 -1.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6339 12.0528 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7491 12.3945 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4103 13.7363 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9153 12.2251 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4616 10.6626 1.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 8.2166 1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 7.7835 -1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9273 10.2314 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5847 4.5704 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 6.1354 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8027 7.4222 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4504 6.2442 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0205 3.8105 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 2.1736 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 -0.2732 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9506 -0.4641 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 1.9823 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 -2.3661 1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 -2.2865 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6481 -4.1859 1.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -6.6171 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4517 -8.7218 0.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 -9.8435 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 -8.5534 -3.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 -6.1204 -3.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 -4.0132 -2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9114 6.3362 1.8009 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 3 43 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 4 46 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 51 1 0 0 0 0 13 14 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 2 0 0 0 0 14 69 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 1 0 0 0 0 17 55 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 28 37 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 62 1 0 0 0 0 30 31 1 0 0 0 0 30 63 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 64 1 0 0 0 0 33 34 1 0 0 0 0 33 65 1 0 0 0 0 34 35 2 0 0 0 0 34 66 1 0 0 0 0 35 36 1 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 37 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC04465255 $$$$ ZINC04466297 -OEChem-08230709463D 54 58 0 0 0 0 0 0 0999 V2000 7.5380 1.0660 4.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6814 0.2827 3.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3823 0.6379 2.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9391 1.7769 1.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7995 2.5576 2.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0955 2.2045 3.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6131 2.1642 0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 3.0323 0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 2.4976 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0710 1.2923 0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 3.4225 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 3.1487 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 1.8274 -0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.4025 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0323 0.0294 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 -0.3338 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 0.7570 -0.4497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -1.6976 -0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 -2.7510 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4099 -4.0264 -1.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7691 -4.2734 -1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 -3.2296 -1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -1.9377 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1329 -3.4944 -1.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 -4.6200 -1.5012 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3436 -5.8821 -1.7087 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9097 5.0004 0.2393 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5894 4.3976 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7033 5.0881 0.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6568 6.4529 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8328 7.1808 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7866 8.5562 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5627 9.2158 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3856 8.5015 1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 7.1254 1.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7719 0.7883 5.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2461 -0.6070 3.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7134 0.0258 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2379 3.4451 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7650 2.8163 4.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4090 1.2666 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 2.6960 -0.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0264 3.9430 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8813 2.0147 -0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -0.6226 -0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1178 -2.5652 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 -4.8358 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -1.1270 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2302 6.6677 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1466 9.1200 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5262 10.2931 0.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9889 9.0228 2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0800 6.5692 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0105 -2.4878 -1.1075 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 2 3 2 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 28 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 11 12 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 43 1 0 0 0 0 13 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 49 1 0 0 0 0 32 33 1 0 0 0 0 32 50 1 0 0 0 0 33 34 2 0 0 0 0 33 51 1 0 0 0 0 34 35 1 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 M CHG 1 54 -1 M END > ZINC04466297 $$$$ ZINC04466809 -OEChem-08230709463D 62 66 0 0 0 0 0 0 0999 V2000 -0.9803 3.9208 8.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7123 4.0582 6.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0929 5.2148 6.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 5.4830 5.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2040 6.5902 4.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5398 6.8604 3.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 6.0284 2.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 4.9274 2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 4.6498 4.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 6.3757 0.8136 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 7.7753 0.6335 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8511 5.4181 0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1486 6.0676 0.6502 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 5.1006 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 5.4206 -1.2119 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7445 6.7243 -1.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 7.6928 -1.6283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1161 8.9975 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 9.3635 -1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4496 8.3955 -1.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0943 7.0913 -1.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8499 10.7732 -2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0524 11.3075 -2.0265 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2582 12.6219 -2.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4899 13.3183 -2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5244 14.6595 -2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3641 15.3976 -2.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1399 14.7561 -2.6565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0936 13.4016 -2.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 12.1899 -2.3078 S 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 16.8835 -2.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1317 3.7019 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 2.6916 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2651 1.3878 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 1.0812 0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7380 2.0767 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 3.3846 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5037 4.8073 8.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5945 3.0386 8.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0335 3.8188 8.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6591 4.1602 6.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 3.1718 6.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5478 7.2406 5.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1471 7.7220 3.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 4.2818 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6232 3.7872 4.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7930 6.5688 1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7177 7.4095 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 9.7459 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4917 8.6789 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8552 6.3434 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4137 12.7774 -2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4791 15.1636 -2.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2276 15.3156 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5143 17.0752 -4.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5391 17.3600 -2.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3140 17.2901 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4460 2.9303 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6942 0.6053 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 0.0595 0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9797 1.8299 1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 4.1614 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 3 1 0 0 0 0 2 41 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 44 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 45 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 14 15 2 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 30 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 62 1 0 0 0 0 M END > ZINC04466809 $$$$ ZINC04467578 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 1.9816 16.2182 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9300 15.1162 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 14.1703 -1.3277 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2199 13.1199 -1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 12.1644 -2.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 11.0972 -2.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 10.9805 -1.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 11.9401 -0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7533 13.0040 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 9.8961 -1.4046 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7904 9.9410 -1.5977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2291 8.7051 -1.5342 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2493 7.9010 -1.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 8.5732 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5204 7.8967 -0.9556 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9375 6.1394 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3164 5.3410 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 5.9048 -0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2485 4.0007 -0.4664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4142 3.2585 -0.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 1.9576 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0706 1.2760 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4030 0.6944 0.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 0.1667 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 0.8130 0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0778 0.3098 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 -0.8258 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3612 -1.4680 1.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0717 -0.9801 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 1.2085 -1.6997 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.6061 11.1523 -1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9911 12.3563 -2.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7587 13.4818 -2.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1342 13.4218 -2.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7497 12.2328 -1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9943 11.0986 -1.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 15.7781 -0.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8512 16.7217 -1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8651 16.9397 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0661 15.5563 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0604 14.6127 0.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0701 12.2552 -3.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4911 10.3534 -3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3937 11.8524 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 13.7484 0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 5.8121 -1.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6347 5.9858 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6075 3.5499 -0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2768 1.3822 -0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 0.6161 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 1.7015 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 0.8056 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 -1.2129 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 -2.3538 2.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -1.4825 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 12.4056 -2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2845 14.4129 -2.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7301 14.3070 -2.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8238 12.1928 -1.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4760 10.1710 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 40 1 0 0 0 0 2 41 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 9 45 1 0 0 0 0 10 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 30 1 0 0 0 0 23 24 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 36 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > ZINC04467578 $$$$ ZINC04467652 -OEChem-08230709463D 66 70 0 1 0 0 0 0 0999 V2000 -2.3963 -0.5187 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 0.9096 0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7458 1.4934 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8479 2.8044 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 3.5394 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4620 2.9702 -0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3514 1.6452 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 1.0280 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 1.7708 0.7168 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 3.1204 1.0509 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9129 3.9219 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 3.4560 1.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7251 5.3969 1.4389 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8336 5.5537 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5640 6.1200 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1705 6.0527 2.3088 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 7.7063 2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4809 8.2254 2.2344 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4220 9.4555 2.6016 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5221 9.7950 3.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3325 8.6910 3.2345 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 8.5917 3.7954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 8.7277 5.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0484 8.6233 5.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 8.3958 4.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9752 8.2655 3.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 8.3629 2.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8408 11.1491 3.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3937 11.2011 5.1856 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5819 12.3606 5.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 13.4608 5.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 14.6248 6.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9788 14.7076 7.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 13.6071 8.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1536 12.4177 7.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5321 11.3190 7.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1320 11.4094 9.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 12.5789 9.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 13.6637 9.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 -0.5450 2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 -1.0911 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4682 -0.9529 0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6391 0.9259 0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8214 3.2564 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7956 4.5624 -0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5735 3.5461 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0923 -0.0417 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0537 3.4779 1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6460 5.7875 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 7.1954 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4160 5.8924 -0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9323 8.9105 5.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1820 8.7246 6.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1293 8.3193 5.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8314 8.0879 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5841 8.2607 1.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 11.3187 3.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3281 11.9203 3.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 10.4283 5.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5267 13.4197 4.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 15.4756 5.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 15.6186 7.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 10.4062 7.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6544 10.5624 9.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0034 12.6251 10.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0762 14.5637 9.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 46 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 52 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 39 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > ZINC04467652 $$$$ ZINC04467836 -OEChem-08230709463D 64 67 0 0 0 0 0 0 0999 V2000 9.5900 10.9593 1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4919 10.7605 0.8665 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0477 11.8688 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8716 9.5209 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2961 8.4679 1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 7.2481 1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6379 7.0551 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2182 8.1167 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8273 9.3342 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 5.7483 0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6505 5.6725 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8523 6.8963 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 7.2553 -0.9628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6004 7.6251 1.2206 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 8.6669 1.1476 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6053 9.3926 2.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1489 9.0142 3.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9839 9.7130 4.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6839 8.9962 5.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 7.8956 4.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9328 7.9374 3.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 6.8728 5.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 6.8835 7.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0976 5.9133 7.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6888 4.9336 6.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4866 4.9135 5.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7004 5.8712 4.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1189 3.8584 4.6001 N 0 3 0 0 0 0 0 0 0 0 0 0 7.9491 2.9995 5.1547 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8514 3.7784 3.3130 O 0 5 0 0 0 0 0 0 0 0 0 0 4.0459 4.4288 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 4.3498 -0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 5.3652 -0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0626 3.0293 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 1.8627 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1796 0.6335 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8376 0.5529 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1046 1.7029 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7084 2.9415 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 4.3846 -0.9071 Cl 0 0 0 0 0 0 0 0 0 0 0 0 10.5372 10.7262 1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5985 11.9969 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4513 10.3026 2.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2627 12.4260 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8896 12.5307 -0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6605 11.4743 -0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1061 8.6174 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0198 6.4328 2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 7.9719 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5023 10.1530 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 4.8447 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9885 7.3662 2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 10.2770 2.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4186 10.6161 4.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7788 9.2257 6.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8565 7.6480 7.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2578 5.9170 8.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3075 4.1784 7.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 5.8538 3.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 3.6211 0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 1.9232 0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7458 -0.2690 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3609 -0.4129 -0.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 1.6328 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 48 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 2 0 0 0 0 10 51 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 52 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 21 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 1 0 0 0 0 M CHG 2 28 1 30 -1 M END > ZINC04467836 $$$$ ZINC04467966 -OEChem-08230709463D 67 72 0 0 0 0 0 0 0999 V2000 0.5103 2.0516 -0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 1.2836 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5518 -0.0925 -0.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -0.7087 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8545 0.0707 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7541 1.4459 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 -2.1860 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0968 -2.9143 0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 -4.3011 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9867 -4.9389 -0.3085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6791 -4.2946 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6154 -2.8926 -1.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 -2.1945 -2.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9595 -1.6408 -3.1216 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6896 -5.2003 -2.3568 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -6.8846 -1.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 -7.8605 -2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8636 -7.4568 -3.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0874 -9.1817 -2.3549 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -10.0889 -3.1347 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8155 -11.3527 -2.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9409 -11.8518 -1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 -11.6185 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7436 -12.0975 -0.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2733 -12.7949 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6397 -13.0363 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 -12.5645 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8254 -12.9843 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7054 -13.6466 0.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4163 -13.6748 1.2475 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8761 -14.2518 1.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0608 -14.3590 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2790 -13.0113 -0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1226 -12.7482 -1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0252 -10.9282 -2.8475 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 -5.0795 1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3537 -4.4245 2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0548 -5.1547 3.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 -6.5331 3.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 -7.1881 2.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4311 -6.4689 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 3.1282 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 1.7618 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 -0.6910 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 -0.4010 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 2.0506 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5335 -2.4083 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6890 -6.9699 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 -7.1077 -1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 -9.5044 -1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4571 -12.0366 -3.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -11.9179 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -13.1562 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1464 -13.6137 2.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6072 -15.2444 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9586 -14.6314 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8509 -15.1229 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3128 -12.2186 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2199 -13.0332 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1964 -13.4286 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1644 -11.7165 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8270 -11.4734 -3.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 -3.3480 2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6890 -4.6487 4.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4896 -7.1001 4.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0487 -8.2644 2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 -6.9814 0.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 2 3 2 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 44 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 45 1 0 0 0 0 6 46 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 13 14 3 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 34 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 36 41 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 63 1 0 0 0 0 38 39 1 0 0 0 0 38 64 1 0 0 0 0 39 40 2 0 0 0 0 39 65 1 0 0 0 0 40 41 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 M END > ZINC04467966 $$$$ ZINC04468360 -OEChem-08230709463D 76 80 0 1 0 0 0 0 0999 V2000 -1.5650 -1.1982 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5127 -1.5642 -1.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 -0.6403 -2.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 0.5816 -2.6482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4118 1.5312 -3.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 1.2427 -4.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9839 0.0163 -4.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7060 -0.9265 -3.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3389 -2.1296 -3.6805 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5720 -2.2226 -2.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8877 -0.2676 -5.6277 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0476 0.7014 -6.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7262 2.8327 -3.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3240 3.3445 -2.4926 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6781 2.7554 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 2.1486 -0.5102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0711 1.5615 0.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3944 1.5657 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 2.1580 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 2.7531 -0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 3.3513 -1.6905 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 4.7360 -1.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1892 5.4367 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0959 6.9314 -1.1161 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3165 7.2498 -1.8083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 7.5604 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 6.8160 -2.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 7.3796 -3.8081 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1831 5.3328 -2.5958 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2049 4.8926 -3.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5024 5.1201 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5342 4.5737 -0.3967 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6554 5.3906 -2.5424 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8755 5.2746 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1383 4.1532 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3423 4.0440 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2903 5.0445 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0338 6.1601 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8296 6.2779 -1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7426 7.3945 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 7.1256 1.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 7.5462 2.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 8.2448 2.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2460 8.5183 1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5700 8.0932 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6424 -0.8644 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 -0.3909 -0.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3562 -2.0602 -0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4172 0.8027 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5658 1.9754 -5.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9706 -3.2329 -3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3993 -1.9952 -1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2867 -1.5108 -3.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 0.3876 -7.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2992 1.6666 -6.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 0.7892 -7.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 3.3641 -4.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3250 2.1427 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 1.0960 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 1.1036 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3956 2.1579 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6245 2.8003 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 4.8929 -0.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2877 8.5276 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 7.4673 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6390 5.6657 -3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4001 3.3694 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5458 3.1740 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2329 4.9546 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7761 6.9399 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6302 7.1491 -2.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5121 6.5836 1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9306 7.3328 3.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8418 8.5773 3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3301 9.0645 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9071 8.3071 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 49 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 7 2 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 51 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 12 54 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 14 2 0 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 58 1 0 0 0 0 17 18 1 0 0 0 0 17 59 1 0 0 0 0 18 19 2 0 0 0 0 18 60 1 0 0 0 0 19 20 1 0 0 0 0 19 61 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 62 1 0 0 0 0 22 29 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 23 63 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 40 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 33 66 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 37 38 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 39 71 1 0 0 0 0 40 45 2 0 0 0 0 40 41 1 0 0 0 0 41 42 2 0 0 0 0 41 72 1 0 0 0 0 42 43 1 0 0 0 0 42 73 1 0 0 0 0 43 44 2 0 0 0 0 43 74 1 0 0 0 0 44 45 1 0 0 0 0 44 75 1 0 0 0 0 45 76 1 0 0 0 0 M END > ZINC04468360 $$$$ ZINC04469724 -OEChem-08230709463D 67 73 0 1 0 0 0 0 0999 V2000 4.6244 -4.3446 6.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 -4.4835 5.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3410 -4.6968 4.3594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5995 -4.8416 3.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2258 -5.0516 2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -5.1989 0.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0902 -5.1372 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 -4.9224 2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2151 -4.7801 3.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 -5.2983 -0.3223 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8980 -5.0279 -1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 -6.7586 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -7.1026 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 -8.5392 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0404 -8.9264 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3570 -10.2687 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 -11.2235 -0.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1202 -10.8421 -0.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -9.5033 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 -9.0776 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 -7.7985 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3543 -6.1484 -0.4448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 -4.8751 -0.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 -4.3242 -0.2595 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2547 -2.9952 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 -2.4633 -0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 -2.1982 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 -0.8473 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0074 -0.0255 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 1.3569 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 1.7547 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 0.6079 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -0.4533 0.4595 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5092 0.5517 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2349 1.7351 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5767 1.6825 1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 0.4463 1.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5038 -0.7366 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 -0.6848 0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6785 0.3901 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2443 -0.6837 1.7208 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2191 -3.4743 -0.2351 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 -4.1818 7.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2174 -5.2556 6.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2835 -3.4973 6.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0359 -3.5724 5.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9698 -5.3307 5.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3034 -5.0995 1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9569 -5.3621 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 -4.8698 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7253 -4.6167 4.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7876 -8.1805 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3543 -10.5738 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6505 -12.2721 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -11.5922 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -8.8990 1.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 -9.8679 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -8.0243 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9100 -7.4105 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1124 -0.4063 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 2.0042 0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 2.7690 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 2.6898 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1361 2.5956 1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0068 -1.6909 1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6018 -1.5982 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3764 1.5296 1.8378 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 10 12 1 0 0 0 0 12 21 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 17 18 2 0 0 0 0 17 54 1 0 0 0 0 18 19 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 2 0 0 0 0 23 42 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 33 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 36 64 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 40 41 2 0 0 0 0 40 67 1 0 0 0 0 M CHG 1 67 -1 M END > ZINC04469724 $$$$ ZINC04469845 -OEChem-08230709463D 59 62 0 0 0 0 0 0 0999 V2000 -5.8307 11.3705 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8853 12.8732 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1051 13.5236 0.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1552 14.9018 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9855 15.6300 0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7658 14.9802 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7159 13.6012 0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 12.8923 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3361 13.8536 0.3132 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 13.3768 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 12.0097 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4513 11.5200 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5318 12.4016 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3001 13.7798 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0063 14.2616 0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2229 15.5997 0.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9110 16.4401 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 11.8819 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 12.3932 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 13.2351 -1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 13.3777 -2.0156 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2311 13.8534 -2.6112 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 14.7276 -3.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 15.4901 -4.4099 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9179 16.2774 -5.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5536 16.2930 -5.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1276 15.1154 -4.1090 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7343 17.1293 -6.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1136 17.9517 -7.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8781 18.7458 -7.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 18.7189 -7.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8796 17.9049 -6.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1249 17.1103 -6.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3566 17.8863 -6.8506 N 0 3 0 0 0 0 0 0 0 0 0 0 9.0236 18.5873 -7.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9048 17.1699 -6.0322 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.7620 11.0784 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7333 10.9442 0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9571 11.0021 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0189 12.9547 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1081 15.4098 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0246 16.7070 0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8518 15.5494 0.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3540 12.2086 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2579 12.3301 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 11.3285 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 10.4563 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 14.4644 0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 16.2543 0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 16.2221 -1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 17.4847 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 11.0912 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8494 12.1802 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1797 13.6875 -2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 16.8597 -6.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0364 17.9701 -7.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3982 19.3866 -8.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8528 19.3393 -8.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6110 16.4754 -5.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 40 1 0 0 0 0 4 5 1 0 0 0 0 4 41 1 0 0 0 0 5 6 2 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 44 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 19 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 23 27 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 M CHG 2 34 1 36 -1 M END > ZINC04469845 $$$$ ZINC04470178 -OEChem-08230709463D 69 73 0 1 0 0 0 0 0999 V2000 -1.4969 2.2153 -0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 0.7326 -0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3249 -0.0524 -0.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1755 -1.4008 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9058 -1.9571 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7568 -3.3276 -0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8714 -4.1454 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1378 -3.5938 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2923 -2.2235 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7058 -5.6406 -0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6309 -6.0982 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -6.0012 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 -6.6750 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 -6.9850 0.6592 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 -6.6998 -0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6160 -6.0374 -1.1826 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5947 -5.8041 -2.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5119 -5.2226 -3.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5713 -6.2729 -3.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8328 -6.1635 -4.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2043 -5.6654 -5.5087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5467 -6.0034 -5.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 -5.5332 -6.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1664 -4.7283 -7.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8376 -4.3864 -7.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1449 -4.8468 -6.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5024 -3.5952 -8.4995 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 -3.1521 -9.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0089 -2.2925 -10.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1792 -2.0811 -10.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 -7.0243 -1.9757 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1589 -7.0505 2.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1029 -6.0645 3.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 -6.4211 5.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2468 -7.7526 5.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1979 -8.7346 4.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -8.3912 3.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -5.6665 2.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3947 -6.0499 3.3094 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5731 -4.9184 1.7966 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5284 -4.6148 2.8151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6546 -3.7663 2.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5862 2.8141 -0.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0623 2.3926 -1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 2.4953 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5250 0.4526 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5656 0.5553 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0347 -1.3190 -0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 -3.7609 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0069 -4.2347 -0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2817 -1.7931 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8029 -6.4424 -4.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8230 -6.6321 -4.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 -5.7945 -6.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 -4.3638 -7.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1779 -4.5781 -6.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -4.0161 -9.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2788 -2.5717 -8.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -5.0245 3.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -5.6591 6.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4050 -8.0264 6.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3184 -9.7721 4.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0415 -9.1587 2.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9424 -5.5414 3.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0405 -4.0612 3.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3833 -3.5347 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2406 -2.8397 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1425 -4.3199 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8314 -1.7618 -11.3661 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 46 1 0 0 0 0 2 47 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 48 1 0 0 0 0 6 7 1 0 0 0 0 6 49 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 51 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 15 31 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 69 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 2 0 0 0 0 35 61 1 0 0 0 0 36 37 1 0 0 0 0 36 62 1 0 0 0 0 37 63 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 42 66 1 0 0 0 0 42 67 1 0 0 0 0 42 68 1 0 0 0 0 M CHG 1 69 -1 M END > ZINC04470178 $$$$ ZINC04470365 -OEChem-08230709463D 56 60 0 0 0 0 0 0 0999 V2000 -5.3365 -2.0786 3.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6339 -1.8093 1.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 -1.0925 1.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5464 -0.6337 1.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2521 -0.9159 3.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1501 -1.6301 3.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 0.0703 0.9382 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1136 1.1589 1.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 1.9980 0.8111 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 3.0515 1.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0489 3.8169 0.9709 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2744 3.2535 2.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9740 4.2732 3.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0358 5.1816 3.4865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 6.3329 4.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 6.9429 3.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 6.1734 2.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8936 5.1208 2.4442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8005 6.4662 1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 7.7464 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 8.0118 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8282 7.0198 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7253 5.7531 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7245 5.4699 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6204 4.1178 1.7848 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4885 3.1846 1.4532 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 3.8480 2.6442 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3453 1.9000 3.0281 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7547 1.7243 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6699 2.4091 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7790 1.7416 -2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 2.3646 -2.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3517 3.6677 -3.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2276 4.3333 -2.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 3.7005 -1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2486 4.3388 -4.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0089 5.4724 -4.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0338 -2.6421 3.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5610 -2.1630 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9843 -0.8835 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3262 -0.5708 3.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 -1.8447 4.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 4.3494 4.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1433 6.6649 5.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8968 7.8498 3.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 8.5207 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0122 8.9961 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6185 7.2356 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4350 4.9868 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 0.6492 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2606 2.1003 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 0.7321 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 1.8440 -3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0114 5.3415 -3.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 4.2141 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3323 3.6938 -4.7772 O 0 5 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 2 3 2 0 0 0 0 2 39 1 0 0 0 0 3 4 1 0 0 0 0 3 40 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 6 42 1 0 0 0 0 7 8 2 0 0 0 0 8 28 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 34 35 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 37 2 0 0 0 0 36 56 1 0 0 0 0 M CHG 3 25 1 27 -1 56 -1 M END > ZINC04470365 $$$$ ZINC04470476 -OEChem-08230709463D 60 63 0 0 0 0 0 0 0999 V2000 3.8934 1.8664 -1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4719 1.3317 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 1.1071 -0.3922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 -0.1425 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2994 -0.3504 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6744 0.6916 2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6262 1.9459 1.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2103 2.1634 0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1659 3.4052 -0.3022 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0242 4.0507 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2029 5.3413 -0.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4277 5.8391 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 6.9753 -1.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5162 4.9562 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8483 5.2044 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 6.5626 -0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6871 7.6652 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1716 8.9375 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3204 9.1302 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9920 8.0506 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5177 6.7646 -1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1742 5.7041 -1.8155 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3465 5.9869 -2.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9359 4.6973 -3.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4065 3.6442 -2.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2655 10.4268 0.5449 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 3.4691 0.0309 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 6.1311 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 6.1213 -2.5732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3231 6.9014 -2.9877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 7.6915 -2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6158 7.7038 -0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5515 6.9297 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 6.9476 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8002 5.7885 1.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 2.8089 -1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4834 1.1423 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 2.0288 -2.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 0.3892 -2.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8819 2.0558 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -0.9602 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3342 -1.3307 1.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 0.5220 3.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1342 2.7571 2.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5331 4.4026 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7923 7.5194 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6930 10.1306 -1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8862 8.2100 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0771 6.4969 -1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0837 6.6252 -3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 5.5040 -3.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6252 6.8942 -4.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8299 8.3005 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1458 8.3224 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 7.8916 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0473 6.8425 1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 4.8446 1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 5.8937 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 5.8015 2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0491 4.7186 -3.8425 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 36 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 2 3 1 0 0 0 0 2 39 1 0 0 0 0 2 40 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 42 1 0 0 0 0 6 7 2 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 60 1 0 0 0 0 28 33 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 32 2 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 M CHG 1 60 -1 M END > ZINC04470476 $$$$ ZINC04470496 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 1.0146 0.4592 6.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7486 0.0070 5.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 0.2138 4.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -1.3773 5.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 -1.8174 4.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8325 -3.1217 4.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -3.5714 3.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8835 -2.7150 2.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3978 -1.4076 2.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6428 -0.9622 3.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 -3.1952 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8983 -2.3444 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 -2.7825 -1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2304 -4.1286 -1.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 -4.6607 -2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5136 -5.9215 -2.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 -6.6891 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5028 -6.2042 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 -4.9070 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2177 -4.4051 1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8973 -1.9221 -2.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 -2.4244 -3.4810 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 -0.5808 -2.2612 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2166 0.2332 -3.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1853 1.5286 -3.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9385 2.1360 -1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9217 3.4733 -1.6458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6537 3.6011 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5119 2.3539 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6878 1.4719 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2119 2.0075 1.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 1.9721 2.4051 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3266 1.7840 3.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0888 1.5275 4.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9830 1.3408 5.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1158 1.4002 6.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 1.6519 5.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4595 1.8429 4.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0122 1.2121 7.8241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 1.0739 8.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8877 -0.0640 7.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 1.5335 6.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 0.2302 7.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0687 0.5933 4.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -0.1083 3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 1.2697 4.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 -0.3725 4.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -3.7843 5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 -4.5858 3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6171 -0.7435 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2704 0.0516 3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4593 -1.3577 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 -4.0746 -3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1179 -6.3302 -2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6717 -7.6851 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3156 -6.8126 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6444 -0.1791 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3411 2.1560 -4.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0862 4.2773 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5741 4.5241 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 1.0310 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 2.7605 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2073 1.4772 3.6968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0186 1.1448 6.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2364 1.6982 6.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4239 2.0386 4.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 1.9349 8.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7489 1.0177 9.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2380 0.1637 7.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 44 1 0 0 0 0 3 45 1 0 0 0 0 3 46 1 0 0 0 0 3 47 1 0 0 0 0 4 5 1 0 0 0 0 5 10 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 49 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 50 1 0 0 0 0 10 51 1 0 0 0 0 11 20 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 53 1 0 0 0 0 16 17 1 0 0 0 0 16 54 1 0 0 0 0 17 18 2 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 19 20 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 30 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 37 2 0 0 0 0 36 39 1 0 0 0 0 37 38 1 0 0 0 0 37 65 1 0 0 0 0 38 66 1 0 0 0 0 39 40 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > ZINC04470496 $$$$ ZINC04522116 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 1.4219 7.3178 5.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2437 6.5527 4.4324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 5.2354 4.5722 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 4.4191 3.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2018 3.1270 3.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 2.2990 2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5401 2.7571 1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 4.0463 1.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 4.8764 2.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4376 1.6985 -0.1219 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 0.7287 0.0244 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 2.5430 -1.2608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 0.8834 -0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 1.5866 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3373 2.7412 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5300 3.4348 -0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5925 2.9942 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4716 1.8548 0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 1.1377 0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1356 -0.0819 1.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 -0.7029 1.5906 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1696 -0.5091 2.3467 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0399 -1.6684 3.1225 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 -2.0811 3.8484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9030 -3.2939 4.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0127 -3.8126 5.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2715 -3.1910 5.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3227 -3.7202 5.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1886 -4.8736 6.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0014 -5.5246 6.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8703 -5.0274 6.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6364 -5.6728 6.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5320 -5.1634 5.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 -3.9524 4.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -3.4669 4.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3429 -4.1261 4.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 -5.2789 4.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2742 -5.7995 5.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8969 6.7948 6.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 7.3810 5.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0130 8.3225 5.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 7.0757 3.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1830 6.4894 4.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 2.7688 4.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5096 1.2929 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5970 4.4034 0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7289 5.8819 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -0.0853 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5127 3.0937 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6347 4.3295 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5201 3.5473 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3027 1.5163 1.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0037 -0.0139 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9674 -1.5297 3.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4021 -2.2964 4.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2856 -3.2344 5.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0501 -5.2591 7.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9235 -6.4168 7.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -6.5664 6.8516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5967 -2.5758 3.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5229 -3.7468 3.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7410 -5.7707 5.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 -6.6938 6.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 14 19 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 17 18 2 0 0 0 0 17 51 1 0 0 0 0 18 19 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 25 34 2 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 31 1 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 59 1 0 0 0 0 33 38 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 60 1 0 0 0 0 36 37 1 0 0 0 0 36 61 1 0 0 0 0 37 38 2 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC04522116 $$$$ ZINC04583671 -OEChem-08230709463D 71 75 0 0 0 0 0 0 0999 V2000 -8.4412 8.9025 7.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0736 8.4358 8.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6121 8.7538 9.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 8.3258 9.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5941 7.5798 9.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1323 7.2982 7.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3361 7.7358 7.4658 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4117 6.5782 6.8999 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 6.3265 5.6303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0753 5.5181 4.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9915 5.1897 5.2114 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4366 5.1599 3.5278 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5608 4.4083 2.7334 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9092 4.0630 1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9893 3.2737 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2260 2.8253 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1244 2.1379 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 2.1311 -0.0062 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 2.8266 1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0534 3.0588 2.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4010 2.0085 3.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 2.2346 4.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 3.4948 4.7807 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4470 4.5382 4.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 4.3288 2.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 1.5190 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2041 2.2950 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 1.6885 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5396 0.3100 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 -0.4656 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 0.1349 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9455 1.5004 -2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 1.2210 -2.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 0.6216 -4.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6102 0.3069 -4.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8838 0.5859 -4.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0579 1.1803 -3.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2883 7.1130 9.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 6.7426 9.6981 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 8.6542 11.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7940 9.4189 12.0531 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3854 9.7847 13.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3600 9.8822 7.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8620 8.1914 7.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0908 8.9717 8.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2267 9.3316 10.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2334 7.2739 5.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9446 5.7717 5.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3031 5.4224 3.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8738 4.3553 1.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1181 3.0010 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3845 1.0236 2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 1.4252 4.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6914 3.6649 5.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4621 5.5191 4.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5794 5.1442 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1302 3.3717 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3401 2.2915 -0.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5104 -0.1619 -0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 -1.5420 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7419 -0.4714 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 1.4702 -2.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4879 0.4014 -4.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 -0.1589 -5.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 0.3374 -4.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0525 1.3972 -2.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6167 7.7305 11.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9044 9.2323 11.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1903 8.8844 13.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4780 10.3862 13.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1764 10.3626 13.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 46 1 0 0 0 0 4 5 1 0 0 0 0 4 40 1 0 0 0 0 5 6 2 0 0 0 0 5 38 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 47 1 0 0 0 0 9 48 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 49 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 15 19 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 25 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 66 1 0 0 0 0 38 39 3 0 0 0 0 40 41 1 0 0 0 0 40 67 1 0 0 0 0 40 68 1 0 0 0 0 41 42 1 0 0 0 0 42 69 1 0 0 0 0 42 70 1 0 0 0 0 42 71 1 0 0 0 0 M END > ZINC04583671 $$$$ ZINC04627371 -OEChem-08230709463D 65 68 0 1 0 0 0 0 0999 V2000 3.8708 -1.6782 1.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6905 -0.7092 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7817 -1.4796 -1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 0.3555 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1580 -0.3253 -0.0552 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1875 -1.0403 0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2307 0.7141 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6741 1.4631 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6534 2.4205 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2004 2.6220 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7578 1.8652 1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7739 0.9133 1.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1684 3.5587 0.6895 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5750 4.3005 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6478 5.2846 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0656 5.3424 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0405 6.2244 1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5872 7.0635 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5884 7.9993 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0916 8.7930 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6264 8.6894 -1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6573 7.7937 -1.6843 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1126 6.9564 -0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1594 6.0673 -0.9916 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3813 -1.0097 -1.2896 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2905 -2.0908 -1.1926 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6006 -2.8484 -2.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 -2.5516 -3.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5474 -3.9743 -2.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0584 -4.2443 -1.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3417 -0.0447 -0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1908 -0.8102 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0464 -0.2007 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1328 1.1744 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 1.9399 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2553 1.3304 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0888 -2.4367 1.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 -2.1588 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 -1.1293 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8017 -0.7753 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6925 -2.0782 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9157 -2.1342 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7189 0.9871 -0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6639 0.9675 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2516 1.3023 -1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9960 3.0086 -1.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1817 2.0205 2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 0.3240 2.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9656 3.6164 -1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7187 4.8385 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6219 4.6874 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3792 6.2799 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9572 8.0886 1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8614 9.5127 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0414 9.3307 -2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3077 7.7265 -2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6984 -2.3064 -0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2782 -3.1362 -4.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3454 -1.7269 -3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2583 -1.8845 -0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9456 -0.7987 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0996 1.6510 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9506 3.0142 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 1.9285 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8461 -4.7039 -3.3197 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 37 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 31 1 0 0 0 0 3 40 1 0 0 0 0 3 41 1 0 0 0 0 3 42 1 0 0 0 0 4 5 1 0 0 0 0 4 43 1 0 0 0 0 4 44 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 46 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 24 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 52 1 0 0 0 0 18 23 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 53 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 30 2 0 0 0 0 29 65 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M CHG 1 65 -1 M END > ZINC04627371 $$$$ ZINC04628099 -OEChem-08230709463D 72 77 0 1 0 0 0 0 0999 V2000 14.0757 1.9860 1.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5681 2.3869 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6692 3.1416 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3411 3.2890 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2058 1.1951 -0.7903 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2435 0.4139 -0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7206 0.7197 0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8600 -0.7072 -0.9069 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8129 -1.5573 -0.3349 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6397 -2.4110 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2549 -2.0535 1.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4575 -2.9492 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4496 -4.2887 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7294 -4.7555 0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0 13.9762 -5.6902 0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6146 -3.7009 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8563 -2.5227 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4967 -1.2828 0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8580 -1.2192 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6100 -2.3780 0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9989 -3.6125 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5398 -0.7626 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5793 0.4450 -0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3613 -1.3967 -0.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2436 -0.6254 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8612 0.0332 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7395 0.8126 -1.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9744 0.9479 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 0.2874 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4945 -0.5012 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6109 0.4186 2.1906 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5038 1.1603 2.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0245 1.8529 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7540 1.7755 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3699 2.3700 -1.0837 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 2.6635 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1159 2.7119 2.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 3.4496 2.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4839 4.1563 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 4.9387 1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 5.6037 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3554 5.5180 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2228 4.7685 -0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 4.0674 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3505 3.3243 0.2496 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9498 1.3433 1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3477 2.8807 1.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2913 1.4483 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3075 3.4273 -1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9411 4.0363 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5433 2.4990 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5567 2.7514 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6131 4.1837 0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9795 3.5747 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2774 -0.9513 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5134 -1.2006 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4416 -2.6122 1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5643 -4.9066 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9180 -0.3768 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3527 -0.2594 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 17.6851 -2.3115 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 16.5927 -4.5086 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4546 -0.0726 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4462 1.3224 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7987 -1.0155 1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9677 1.2132 3.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4963 2.1620 3.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 3.4946 3.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2076 5.0134 2.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9628 6.2051 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7083 6.0543 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 4.7128 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 46 1 0 0 0 0 1 47 1 0 0 0 0 1 48 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 49 1 0 0 0 0 3 50 1 0 0 0 0 3 51 1 0 0 0 0 4 52 1 0 0 0 0 4 53 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 8 9 1 0 0 0 0 8 55 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 11 12 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 17 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 58 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 59 1 0 0 0 0 19 20 2 0 0 0 0 19 60 1 0 0 0 0 20 21 1 0 0 0 0 20 61 1 0 0 0 0 21 62 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 1 0 0 0 0 25 30 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 28 34 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 65 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 36 1 0 0 0 0 34 35 2 0 0 0 0 36 45 2 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 44 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 40 69 1 0 0 0 0 41 42 1 0 0 0 0 41 70 1 0 0 0 0 42 43 2 0 0 0 0 42 71 1 0 0 0 0 43 44 1 0 0 0 0 43 72 1 0 0 0 0 44 45 1 0 0 0 0 M END > ZINC04628099 $$$$ ZINC04628254 -OEChem-08230709463D 74 79 0 1 0 0 0 0 0999 V2000 8.0036 -8.5285 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 -9.1268 0.6488 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3087 -9.3045 1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6007 -10.4600 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 -11.0624 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7922 -12.3209 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4123 -12.3529 -0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 -11.0722 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0113 -10.2288 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 -8.8286 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 -8.2579 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5368 -9.0951 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6488 -10.4724 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -6.9044 -0.0572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1758 -6.3953 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -4.8887 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4330 -4.2376 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4621 -2.8538 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2459 -2.1653 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0590 -2.8944 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -4.2116 -0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2195 -0.6816 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3760 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 2.0863 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3816 1.4188 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 0.0390 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4305 -7.9459 -0.0943 S 0 0 0 0 0 0 0 0 0 0 0 0 2.6030 -13.5741 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3347 -13.9999 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -13.5337 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9659 -13.9238 3.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8391 -14.7807 3.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9623 -15.2478 3.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2064 -14.8607 1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8168 -16.0850 3.9018 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6830 -13.5364 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9743 -13.9413 -1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -14.2653 -2.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 -12.7882 -2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8652 -15.1567 -1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 -15.6486 -0.5287 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3042 -8.3637 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0075 -7.5788 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7022 -9.2166 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2972 -11.1457 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9157 -10.2899 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5524 -8.6512 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 -11.0852 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 -6.7504 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6446 -6.7414 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -4.8029 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -2.3197 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 -2.3751 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 -0.5577 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9597 1.9022 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1510 3.1661 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 1.9784 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3584 -0.4812 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -13.3827 -0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1408 -14.3660 -0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 -12.8644 1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 -13.5593 3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6451 -15.0859 4.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0796 -15.2285 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6192 -13.3055 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1837 -14.3578 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0158 -13.3862 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -14.5538 -3.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1608 -15.0868 -1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6115 -12.5574 -1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8828 -13.0767 -3.3103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0309 -11.9091 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2538 -15.6929 -2.7380 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 2 28 1 0 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 4 46 1 0 0 0 0 4 47 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 52 1 0 0 0 0 18 19 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 54 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 27 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 35 2 0 0 0 0 30 31 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 39 1 0 0 0 0 38 40 1 0 0 0 0 38 41 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 42 2 0 0 0 0 41 74 1 0 0 0 0 M CHG 1 74 -1 M END > ZINC04628254 $$$$ ZINC04628286 -OEChem-08230709463D 72 77 0 1 0 0 0 0 0999 V2000 -7.6683 3.0856 2.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1625 3.3567 2.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6736 3.4538 1.5145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 3.7249 1.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 3.8221 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 4.0816 0.0438 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 3.1322 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 1.7440 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0126 1.0758 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 1.7813 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 3.1473 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 3.8460 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 5.1657 0.0308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6378 5.3028 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 6.6220 0.0570 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4413 6.4433 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 7.4112 1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 7.3889 -1.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8883 7.8182 -2.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2379 8.5003 -3.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8617 8.5275 -2.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 7.8001 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4464 7.6552 -0.9217 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 8.1807 -1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 8.0356 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 8.5714 -1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7746 9.2671 -2.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5647 9.4286 -3.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 8.8880 -2.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 9.0412 -3.3173 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9761 9.2278 -4.4982 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9528 9.3285 -5.4790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1884 8.5241 -4.7316 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 10.8763 -4.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6783 11.1372 -3.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0292 12.4299 -3.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1306 13.4630 -3.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8797 13.2029 -3.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 11.9096 -4.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5146 14.8729 -3.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2516 7.5862 -2.0808 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8729 2.1478 2.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0166 3.0164 4.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1881 3.8996 2.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6427 2.5427 3.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9579 4.2945 3.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1935 4.2678 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8782 2.5160 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6481 2.9109 2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 4.6627 2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 4.6360 -0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8836 2.8842 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1455 1.1902 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 1.2449 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 3.6863 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 8.3654 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2350 6.8406 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 7.5899 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 7.4994 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 8.4565 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6577 9.6838 -3.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 9.9703 -4.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3817 10.3305 -3.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0065 12.6330 -2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1776 14.0101 -4.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 11.7064 -4.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9762 15.3602 -3.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2217 14.8517 -2.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 15.4264 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6479 7.0880 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 7.9217 -2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 2 3 1 0 0 0 0 2 45 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 47 1 0 0 0 0 3 48 1 0 0 0 0 4 5 1 0 0 0 0 4 49 1 0 0 0 0 4 50 1 0 0 0 0 5 6 1 0 0 0 0 5 51 1 0 0 0 0 5 52 1 0 0 0 0 6 14 1 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 53 1 0 0 0 0 9 10 1 0 0 0 0 9 54 1 0 0 0 0 10 11 2 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 22 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 27 28 2 0 0 0 0 27 62 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 31 32 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 34 39 2 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 40 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 39 67 1 0 0 0 0 40 68 1 0 0 0 0 40 69 1 0 0 0 0 40 70 1 0 0 0 0 41 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > ZINC04628286 $$$$ ZINC04633327 -OEChem-08230709463D 64 68 0 0 0 0 0 0 0999 V2000 6.3475 -1.4857 0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1523 -0.4520 0.0189 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9502 0.1803 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6952 1.1946 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 1.8386 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 1.4707 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7603 0.4553 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 -0.1885 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 2.1604 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1122 3.5522 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1371 4.1656 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 3.4476 0.0676 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 2.1253 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 1.4257 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.0061 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -1.1420 0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7568 1.2322 0.0411 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9313 2.6093 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3383 2.0696 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5283 0.8718 0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3855 2.9180 0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6864 2.4217 -0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0182 1.2163 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3120 0.7128 0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2841 1.3943 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9872 2.6272 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6748 3.1525 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3787 4.3822 -1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3560 5.0577 -2.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6482 4.5441 -2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9703 3.3529 -1.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 5.6447 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9435 6.4115 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8612 7.7874 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 8.4104 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5422 7.6498 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4669 6.2735 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 9.7663 0.1144 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 10.4868 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 -1.0704 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 -2.2685 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3464 -1.9067 0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 1.4787 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 2.6275 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 0.1710 1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1805 -0.9777 1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0129 4.1481 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7778 3.2119 0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7743 3.2264 -0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2353 3.8734 0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2655 0.6560 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5491 -0.2340 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2826 0.9877 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3815 4.7923 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1265 6.0056 -2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4055 5.0996 -2.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9762 2.9674 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 5.9277 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 8.3817 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5059 8.1373 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 5.6827 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3518 10.2191 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 10.2334 -0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5720 11.5574 0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 43 1 0 0 0 0 5 6 1 0 0 0 0 5 44 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 45 1 0 0 0 0 8 46 1 0 0 0 0 9 14 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 3 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 31 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 38 39 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 39 64 1 0 0 0 0 M END > ZINC04633327 $$$$ ZINC04633328 -OEChem-08230709463D 69 73 0 0 0 0 0 0 0999 V2000 5.8208 -1.7728 -4.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5707 -0.3776 -4.8881 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 0.1410 -4.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 -0.6784 -3.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5693 -0.1564 -2.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 1.1982 -2.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0719 2.0217 -3.7601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 1.4943 -4.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 2.2954 -5.1552 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6059 3.6728 -5.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 1.7597 -2.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1777 2.9125 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0417 3.4108 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 2.8077 -1.0115 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 1.7154 -1.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1881 1.1418 -2.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3503 -0.0443 -3.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4791 -0.9853 -3.8162 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8764 0.9681 -1.8757 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8447 2.1032 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 1.6492 -0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6175 0.6559 -1.4278 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1926 2.3469 -0.1118 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5470 1.9938 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5244 2.9791 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8588 2.6309 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2236 1.2961 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2475 0.3108 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9126 0.6582 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5378 0.9535 -0.3569 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1170 0.4458 0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3821 0.3300 1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9746 -0.1824 3.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2960 -0.5886 3.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0290 -0.4792 1.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4427 0.0370 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1461 4.6363 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3749 5.2779 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4652 6.4208 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3414 6.9242 1.4907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 6.2891 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9830 5.1483 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 -1.9810 -3.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9693 -2.3453 -5.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7159 -2.0564 -5.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9108 -1.7272 -3.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9412 -0.7965 -2.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 3.0698 -3.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6085 3.7531 -5.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6077 4.1182 -4.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3202 4.1976 -5.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1281 3.4131 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4429 2.1107 0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 3.1077 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9108 3.0935 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2407 4.0178 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6190 3.3975 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5320 -0.7281 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1529 -0.1088 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3489 0.6434 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4041 -0.2696 3.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7562 -0.9925 3.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0609 -0.7972 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0156 0.1219 -0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2537 4.8835 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4158 6.9208 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4175 7.8168 2.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 6.6867 1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9367 4.6533 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 43 1 0 0 0 0 1 44 1 0 0 0 0 1 45 1 0 0 0 0 2 3 1 0 0 0 0 3 8 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 46 1 0 0 0 0 5 6 1 0 0 0 0 5 47 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 48 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 10 51 1 0 0 0 0 11 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 52 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 3 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 56 1 0 0 0 0 26 27 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 31 36 2 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 34 35 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 37 42 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 38 65 1 0 0 0 0 39 40 1 0 0 0 0 39 66 1 0 0 0 0 40 41 2 0 0 0 0 40 67 1 0 0 0 0 41 42 1 0 0 0 0 41 68 1 0 0 0 0 42 69 1 0 0 0 0 M END > ZINC04633328 $$$$ ZINC04633330 -OEChem-08230709463D 65 68 0 0 0 0 0 0 0999 V2000 -13.8420 1.0497 -1.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4816 1.7497 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5387 0.9545 -0.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2714 1.4373 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3060 0.7156 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0190 1.2056 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6910 2.4206 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6589 3.1447 -0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9443 2.6511 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3854 2.9186 0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 2.0705 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5276 0.8726 0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 2.6107 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 1.2340 0.0236 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 2.1276 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.4284 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 2.1635 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 3.5557 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 4.1681 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 3.4498 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 5.6480 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 6.4160 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 7.7933 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 8.4119 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 7.6549 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 6.2770 0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.4745 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7616 0.4517 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9827 -0.1894 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9520 0.1804 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6954 1.2007 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4712 1.8433 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6468 1.5608 -1.8315 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3154 2.6148 -2.7378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1538 -0.4542 -0.0277 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3494 -1.4913 0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0034 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -1.1392 -0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.7477 0.0748 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1864 0.9193 -0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5613 1.6563 -1.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5760 2.7246 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1372 1.8801 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5613 -0.2294 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2675 0.6437 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4055 4.0918 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6962 3.2121 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2354 3.8736 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 3.2098 0.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7770 3.2313 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 4.1521 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 5.9341 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 8.3894 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 9.4900 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 8.1433 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 5.6870 0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0085 0.1615 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1847 -0.9810 1.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2692 2.6315 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1594 2.8020 -3.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 2.3264 -3.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 3.5201 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3473 -1.9135 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 -1.0789 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -2.2724 0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 48 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 32 2 0 0 0 0 27 28 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 30 31 2 0 0 0 0 30 35 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 59 1 0 0 0 0 33 34 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 38 3 0 0 0 0 M END > ZINC04633330 $$$$ ZINC04633332 -OEChem-08230709463D 68 71 0 0 0 0 0 0 0999 V2000 -12.5924 1.2820 -2.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5948 1.7006 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5754 0.9390 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9211 -0.3435 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3986 -0.1062 1.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2719 1.4364 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3055 0.7144 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0190 1.2052 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6914 2.4205 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6589 3.1451 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9440 2.6520 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3854 2.9186 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 2.0705 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5276 0.8726 0.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 2.6107 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7561 1.2340 0.0229 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 2.1276 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 1.4284 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 2.1635 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1113 3.5556 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 4.1681 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2551 3.4498 0.0542 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 5.6480 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 6.4160 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 7.7933 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 8.4119 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 7.6549 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 6.2770 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4990 1.4745 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7641 0.4554 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9833 -0.1873 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9513 0.1860 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 1.2039 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4736 1.8470 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1536 -0.4456 -0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3527 -1.4833 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 -0.0034 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0179 -1.1392 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.6123 1.4821 -2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8123 0.2171 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3508 1.8487 -3.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5748 1.5006 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3748 2.7656 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7158 -0.8206 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0432 -0.9895 0.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6039 0.3710 2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2765 0.5399 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6558 -1.0604 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5604 -0.2307 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2674 0.6436 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4050 4.0927 -1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6954 3.2135 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2354 3.8736 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 3.2095 0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7768 3.2316 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0117 4.1520 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 5.9341 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 8.3894 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 9.4900 0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 8.1433 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3719 5.6870 0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 0.1677 1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 -0.9791 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4476 1.4918 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2732 2.6385 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 -1.0722 1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6090 -2.2658 0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3514 -1.9032 0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 4 45 1 0 0 0 0 5 46 1 0 0 0 0 5 47 1 0 0 0 0 5 48 1 0 0 0 0 6 11 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 49 1 0 0 0 0 8 9 1 0 0 0 0 8 50 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 53 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 17 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 19 29 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 26 27 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 29 34 2 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 35 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 38 3 0 0 0 0 M END > ZINC04633332 $$$$ ZINC04633340 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 -0.4695 9.9162 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 8.4117 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 7.6547 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4672 6.2767 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2231 5.6477 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9404 6.4158 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8546 7.7931 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1377 4.1677 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 3.5550 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1884 2.1630 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.4278 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2374 2.1269 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2548 3.4495 0.0316 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7560 1.2334 0.0222 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9308 2.6102 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3377 2.0701 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5274 0.8723 0.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3851 2.9183 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6823 2.4203 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8282 3.0751 0.0611 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.9871 2.4336 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9968 1.0665 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2421 0.7229 0.0384 S 0 0 0 0 0 0 0 0 0 0 0 0 -11.2621 3.1912 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4794 2.5121 0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6626 3.2222 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6422 4.6054 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4371 5.2846 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2476 4.5849 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0175 -1.1399 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4988 1.4741 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 1.5938 1.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 0.9495 1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9526 0.1835 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1016 0.0575 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8707 0.6947 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0313 0.5674 -2.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 -0.2440 -3.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4808 10.2731 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3932 10.3332 -0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3837 10.2305 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5037 8.1431 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 5.6867 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 5.9339 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 8.3892 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0120 4.1515 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7714 3.2156 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7801 3.2247 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2333 3.8763 0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8331 0.3831 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4965 1.4323 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6063 2.6971 0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5706 5.1570 0.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4271 6.3646 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3074 5.1163 0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 2.1902 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 1.0425 1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 -0.3184 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3943 -0.5413 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -1.2589 -2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 -0.2611 -4.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4018 0.1691 -3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 2 7 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 44 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 46 1 0 0 0 0 8 13 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 23 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 24 29 2 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 3 0 0 0 0 32 37 2 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 36 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 38 1 0 0 0 0 38 39 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 39 63 1 0 0 0 0 M END > ZINC04633340 $$$$ ZINC04633341 -OEChem-08230709463D 63 67 0 0 0 0 0 0 0999 V2000 0.4907 11.9890 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7772 10.4862 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 9.7659 0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 8.4100 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 7.6496 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4668 6.2733 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2218 5.6443 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 6.4109 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8616 7.7868 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 4.1652 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1125 3.5510 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1883 2.1602 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0177 1.4257 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 2.1250 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2550 3.4476 0.0672 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 1.2318 0.0417 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 2.6088 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3381 2.0690 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5279 0.8711 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3853 2.9173 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6862 2.4209 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0178 1.2156 0.5274 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3116 0.7119 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2838 1.3931 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9872 2.6259 -0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6748 3.1513 -0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3789 4.3809 -1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3565 5.0561 -2.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6486 4.5423 -2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9705 3.3513 -1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.0061 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0164 -1.1420 0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 1.4698 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7620 0.4549 0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 -0.1876 0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 0.1808 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6969 1.1903 -0.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 1.8365 -0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0845 12.2572 -0.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 12.2422 1.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4321 12.5384 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3525 10.2180 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 10.2330 -0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5055 8.1372 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 5.6826 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9091 5.9269 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 8.3809 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0134 4.1467 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7775 3.2117 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7744 3.2257 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2352 3.8727 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2650 0.6555 1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5485 -0.2347 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2824 0.9865 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3818 4.7910 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1271 6.0038 -2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4060 5.0975 -2.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9764 2.9656 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0096 0.1694 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1860 -0.9769 1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9057 -0.3218 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4553 1.4734 -1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2813 2.6245 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 1 41 1 0 0 0 0 2 3 1 0 0 0 0 2 42 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 4 9 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 45 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 46 1 0 0 0 0 9 47 1 0 0 0 0 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 30 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 3 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 36 1 0 0 0 0 35 60 1 0 0 0 0 36 37 2 0 0 0 0 36 61 1 0 0 0 0 37 38 1 0 0 0 0 37 62 1 0 0 0 0 38 63 1 0 0 0 0 M END > ZINC04633341 $$$$ ZINC04633345 -OEChem-08230709463D 65 69 0 0 0 0 0 0 0999 V2000 -3.7244 -5.8582 4.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 -5.3344 2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8094 -4.1376 2.7221 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 -3.5468 1.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 -4.0196 0.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 -2.3338 1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -2.2678 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6380 -3.2261 0.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9447 -2.8252 0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 -1.4711 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2928 -0.5168 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0271 -0.9026 1.1655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1953 -0.1947 1.3813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 -1.0439 1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6681 -0.6269 1.7767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5105 -0.4103 0.1974 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 1.2032 1.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0042 1.9622 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 3.3388 0.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4628 3.9640 1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 3.2065 2.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 1.8296 2.6206 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 5.3197 1.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2528 6.0367 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9173 -3.7559 0.5885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9662 -4.3892 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 -5.3850 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9587 -6.0287 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 -5.6421 -3.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 -4.6539 -2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -4.0685 -1.5562 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8902 -7.0198 -2.3525 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7977 -7.7630 -3.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5558 -8.1701 -4.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4676 -8.8998 -5.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6146 -9.2344 -5.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 -8.8357 -5.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9480 -8.1012 -4.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8629 -5.7401 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6036 -6.0218 1.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7254 -6.0954 4.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1729 -5.0957 4.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 -6.7566 4.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6302 -5.0971 2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 -6.0969 2.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3876 -4.2766 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2903 -1.1662 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 0.5312 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1768 -1.3964 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 0.3133 2.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 1.4758 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8832 3.9290 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 3.6938 3.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 1.2400 3.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3603 7.1064 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2297 5.8210 0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9416 5.7296 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 -6.1129 -4.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3899 -4.3551 -3.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6061 -7.1972 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6599 -7.9126 -3.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -9.2132 -5.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5431 -9.8088 -6.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7468 -9.0987 -5.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 -7.7904 -3.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 41 1 0 0 0 0 1 42 1 0 0 0 0 1 43 1 0 0 0 0 2 3 1 0 0 0 0 2 44 1 0 0 0 0 2 45 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 14 2 0 0 0 0 6 7 1 0 0 0 0 7 12 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 47 1 0 0 0 0 11 12 1 0 0 0 0 11 48 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 26 31 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 39 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 33 38 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 37 64 1 0 0 0 0 38 65 1 0 0 0 0 39 40 3 0 0 0 0 M END > ZINC04633345 $$$$ ZINC04633490 -OEChem-08230709463D 68 71 0 1 0 0 0 0 0999 V2000 0.1544 0.2496 2.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 -0.5236 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0142 0.0645 0.0698 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9369 -0.3904 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0256 1.5985 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4137 2.1208 0.0443 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7987 2.0874 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 1.2677 0.9521 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2197 1.5991 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9177 -0.2098 0.8055 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7104 -0.9088 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2796 -0.4760 -0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7087 1.4365 0.5355 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4358 2.4640 1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9337 3.2517 1.7958 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8403 2.6330 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4206 1.7247 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7248 1.8874 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4750 2.9498 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9012 3.8531 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5959 3.6986 1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1529 3.1517 -0.6805 S 0 0 0 0 0 0 0 0 0 0 0 0 11.0741 2.3480 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4139 1.6575 1.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1393 1.0232 2.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5210 1.0854 2.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1812 1.7770 1.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4625 2.4080 0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 3.5744 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 4.4420 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 5.1935 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0598 6.0610 -0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5541 5.7438 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3196 6.6245 -1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7915 6.3120 -1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1875 5.4711 -1.0470 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2539 -2.0281 1.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8655 -0.0010 2.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8387 -0.0180 3.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2239 1.3197 2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 1.9429 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5686 1.9995 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -1.5224 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 0.1604 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1091 0.8081 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8408 0.8982 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1724 1.1885 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4852 4.6760 1.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1515 4.3993 1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3349 1.6125 1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6270 0.4819 3.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0856 0.5924 3.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2602 1.8232 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9787 2.9473 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 3.6362 1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 3.9187 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9552 4.4441 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5794 5.1914 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 7.1103 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 5.8653 -2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7173 4.6945 -1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9101 5.9395 0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 7.6738 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9636 6.4288 -2.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4092 -2.5269 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 -2.4458 2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 -2.1784 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6624 6.9679 -2.6018 O 0 5 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 38 1 0 0 0 0 1 39 1 0 0 0 0 1 40 1 0 0 0 0 2 10 1 0 0 0 0 2 3 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 3 5 1 0 0 0 0 5 6 1 0 0 0 0 5 41 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 16 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 23 28 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 33 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 34 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 35 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 36 2 0 0 0 0 35 68 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 M CHG 1 68 -1 M END > ZINC04633490 $$$$