ZINC00256885 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -1.3477 15.7301 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 14.2269 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 13.6189 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 12.2416 0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 11.4671 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8264 12.0810 -1.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8227 13.4586 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 10.0720 0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5092 9.4334 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8810 10.3334 0.9514 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5470 8.0862 0.4765 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 7.3497 0.0763 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 6.0506 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 5.2779 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 3.8164 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4438 3.1066 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 1.7436 0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 1.0461 -0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 1.7050 -0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 3.1103 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 3.8250 -1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9947 5.1843 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8812 5.9232 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 7.2800 -0.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 7.8789 -1.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4285 16.1183 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 16.0200 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 16.1391 0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3263 14.2218 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 11.7674 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 11.4817 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3961 13.9365 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5943 9.5642 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3515 7.6266 0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3566 5.5388 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3306 3.6359 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3058 1.1971 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2994 -0.0339 -0.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 1.1508 -1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 3.2876 -1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8852 5.7059 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9651 7.5653 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 7.5640 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 8.9642 -1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 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 29 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 8 1 0 0 0 0 6 7 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 33 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 34 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 14 23 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 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC00256885 $$$$ ZINC00592399 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 -1.1185 3.2954 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0436 1.7723 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4274 1.1861 -2.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1765 1.4013 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8462 1.8725 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4836 3.0834 1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 3.5220 2.8769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 2.7377 3.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 1.5164 2.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 1.0899 1.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7346 3.2012 4.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 3.3297 4.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 3.7566 5.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9635 4.0669 7.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5867 3.9463 7.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 3.5151 5.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 3.3625 5.7915 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 2.0622 5.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 4.5408 5.1659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 3.3942 7.3542 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 2.3765 8.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 2.4556 9.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 1.4166 10.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 0.3607 9.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0462 0.3685 8.5811 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 1.3309 7.8026 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 -0.9687 10.8655 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 3.5597 -2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 3.7130 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 3.6985 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0471 1.3692 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3740 0.1011 -2.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 1.4504 -3.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5761 1.5893 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.3193 -0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 1.8782 -0.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 3.6886 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8159 4.4694 3.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 0.9047 3.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0934 0.1432 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 3.0921 3.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8039 3.8526 5.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 4.4050 7.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 4.1902 7.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8986 4.1224 7.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9052 3.3003 9.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2303 1.4270 11.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 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 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 39 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 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 20 21 1 0 0 0 0 20 45 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 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 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 M END > ZINC00592399 $$$$ ZINC00633703 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 5.0322 -8.0969 -2.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2856 -7.4279 -2.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9145 -6.2419 -1.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9183 -5.5230 -0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2313 -5.9474 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2504 -5.2183 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9636 -4.0624 0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6567 -3.6295 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6289 -4.3556 -0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3040 -3.9194 -0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0272 -2.5659 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 -1.9660 0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 -0.6393 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9191 0.1123 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -1.1706 -0.1314 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 0.0159 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3666 -0.7335 0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1095 -0.0351 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 -0.7566 1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 -0.0814 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 1.3098 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 2.0288 1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 1.3693 1.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2273 2.0770 0.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 1.4770 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3966 2.1541 0.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3997 -0.7768 1.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5804 -0.0155 2.0283 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -8.3556 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 -7.4101 -3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3153 -9.0015 -3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9606 -7.1691 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7867 -8.1146 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4588 -6.8501 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2731 -5.5528 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7628 -3.4967 0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4355 -2.7261 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -4.5648 -0.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 1.1853 0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4023 -1.8118 0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0647 -1.8358 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1848 1.8301 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1222 3.1076 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4241 -0.6909 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4363 0.5801 2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7814 0.6448 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 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 34 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 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 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 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 39 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 17 40 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 41 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 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 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC00633703 $$$$ ZINC00633705 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 3.5733 -6.3936 -2.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8407 -5.7521 -2.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4952 -4.5578 -1.4389 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 -3.8610 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8176 -4.3142 -0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8521 -3.6075 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5903 -2.4452 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2932 -1.9835 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 -2.6871 -0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9351 -2.2217 -0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6882 -0.8625 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 -0.2374 0.3104 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4974 1.0908 0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6390 1.8175 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 0.5082 -0.1031 S 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 1.7744 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 1.0500 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 1.7762 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 1.0820 1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5272 1.7718 1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 3.1578 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3444 3.8636 1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 3.1791 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0091 3.8625 0.9863 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 3.2374 0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 3.8925 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 5.2220 1.5031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 5.8553 1.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8921 -6.6369 -1.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -5.6963 -3.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8368 -7.3046 -3.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5218 -5.5088 -2.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 -6.4494 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0256 -5.2221 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8673 -3.9645 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4015 -1.8970 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0916 -1.0752 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1969 -2.8509 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 2.8875 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0802 -0.0288 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3895 0.0030 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4511 1.2340 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4383 3.6901 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3172 5.5936 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9755 5.5189 2.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 6.9366 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 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 34 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 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 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 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 39 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 17 40 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 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 27 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 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC00633705 $$$$ ZINC00637502 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 -4.0893 10.6745 2.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4873 10.6990 1.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7829 10.1230 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5076 10.3810 -1.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3029 10.0575 -2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1852 10.4414 -3.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3246 11.1792 -3.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5365 11.5066 -1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6074 11.0985 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5678 11.2776 0.5296 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9065 10.0195 -5.0835 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.5636 9.4057 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5063 10.0074 0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5741 8.0580 0.0908 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3666 7.3478 0.0718 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3768 6.0480 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1100 5.3030 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 3.8414 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 3.1056 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2437 1.7433 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0233 1.0724 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 1.7570 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1396 3.1623 0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3340 3.9032 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3093 5.2622 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1115 5.9751 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1342 7.3327 0.0162 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4692 11.5432 2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9840 10.6986 3.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5269 9.7642 2.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4278 9.4896 -2.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0295 11.4863 -3.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4103 12.0740 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 7.5799 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3160 5.5156 0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2462 3.6143 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 1.1768 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 -0.0075 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0918 1.2230 0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 3.3865 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 5.8044 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 7.7361 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 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 11 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 33 1 0 0 0 0 9 10 2 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 34 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 35 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 36 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 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 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 41 1 0 0 0 0 26 27 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC00637502 $$$$ ZINC00645596 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 0.2053 7.7857 7.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8697 6.5741 6.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 5.3225 6.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 6.7979 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 6.8079 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 7.0123 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 7.2063 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 7.4668 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 7.9745 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 5.9793 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 5.1742 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 5.7446 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5846 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 2.9706 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1582 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 1.5747 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8271 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 5.7069 0.5716 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7950 7.9193 6.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1368 7.6238 8.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8009 8.6773 7.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8700 6.4405 7.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 5.4561 6.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5070 4.4593 6.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 5.1606 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 6.6556 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 7.0201 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 7.3575 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 6.9847 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 5.6672 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 6.8176 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 3.7575 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 1.3331 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -0.0593 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9503 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.5437 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 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 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 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 35 1 0 0 0 0 9 36 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 37 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 38 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 23 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 39 1 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 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00645596 $$$$ ZINC00645597 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 0.2050 7.7857 7.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 6.5741 6.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 5.3225 6.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 6.7980 5.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 6.8081 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2864 7.0125 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1378 7.2064 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0972 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1844 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 7.4669 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5514 7.9747 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0714 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1718 5.9794 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0441 5.1742 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2068 5.7445 0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5847 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 2.9707 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1803 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1583 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 1.5748 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8274 0.7273 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 5.7740 0.5821 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7954 7.9192 6.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 7.6238 8.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 8.6774 7.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8698 6.4407 7.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9668 5.4560 6.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 4.4594 6.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 5.1606 8.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0969 6.6559 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2516 7.0204 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 7.3574 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1496 6.9845 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9100 5.6673 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3099 6.8174 0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3278 3.7575 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5062 1.3331 0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 -0.0592 0.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9504 0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7694 2.5440 -0.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 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 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 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 35 1 0 0 0 0 9 36 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 37 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 38 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 23 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 39 1 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 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC00645597 $$$$ ZINC00648325 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -2.8735 14.3390 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5506 14.0304 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1485 12.7129 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 11.6904 0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4133 12.0085 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8013 13.3301 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6554 10.2764 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4571 9.7575 0.0669 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2643 8.5114 0.0380 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2507 7.6446 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6122 8.7758 0.5010 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2310 6.2564 0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0770 5.5988 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9468 6.2213 -0.2035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 4.1234 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1394 3.4396 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1546 2.0627 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.3529 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 2.0292 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2319 3.4060 0.2402 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 1.2780 -0.6349 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6423 -0.7962 -1.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 -2.1657 -1.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5613 -3.0264 -0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 -2.0522 0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1831 15.3720 0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8314 14.8227 0.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 12.4734 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1394 11.2219 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8324 13.5777 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 5.7598 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 3.9903 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0780 1.5335 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1181 1.4741 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 3.9307 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 -0.0428 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7416 -0.8092 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 0.0043 -1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4031 -2.0700 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3046 -2.5880 -2.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1703 -3.8530 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 -3.4000 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9636 -2.1482 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -2.2585 0.8595 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 27 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 3 29 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 30 1 0 0 0 0 6 31 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 12 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 20 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 33 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 21 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 22 26 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC00648325 $$$$ ZINC00666704 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -5.9753 -2.1347 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9209 -0.8063 -1.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7449 -0.1398 -1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6655 -0.7545 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -0.0844 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3423 1.2205 -0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4285 1.8392 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6240 1.1599 -1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 1.7591 -2.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4886 3.0920 -2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 1.9416 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9529 3.0754 -1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 1.9876 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 1.2442 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 1.8728 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6842 3.2614 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5019 4.0095 0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2767 3.3686 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5587 5.3589 0.3887 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9938 3.9380 0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1548 3.3350 0.1401 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 4.2688 0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5329 4.2045 0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2720 5.3623 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6382 6.5901 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2609 6.6676 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5015 5.5133 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1720 5.2667 0.3432 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0060 5.2850 0.2795 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9680 -2.5517 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 -2.7536 -1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 -2.1119 0.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7629 -1.7617 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6292 -0.5665 0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3334 2.8460 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4087 3.4507 -3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 3.7415 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 3.1004 -3.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 0.4671 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 0.1708 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 1.2929 -0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 3.9422 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5649 5.8393 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0301 3.2514 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2275 7.4912 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7752 7.6266 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 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 34 1 0 0 0 0 5 6 1 0 0 0 0 5 35 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 36 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 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 40 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 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 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 43 1 0 0 0 0 20 44 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 45 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 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC00666704 $$$$ ZINC00677303 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -7.6718 -5.1135 4.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2936 -4.7715 2.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4093 -5.1658 2.6197 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5495 -3.9613 1.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1257 -3.6422 0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4300 -2.8878 -0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1490 -2.4356 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5702 -2.7550 1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2609 -3.5044 2.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4442 -1.6683 -0.8328 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4547 -0.7999 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1057 -0.4810 0.8351 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1205 0.3732 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 0.9444 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 0.1853 -1.3574 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 1.9352 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0131 1.1949 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -0.0133 0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 1.8777 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 1.0991 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7405 0.7104 2.4649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4061 0.9520 2.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 1.2709 4.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 1.3393 5.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 1.0954 4.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7157 0.7812 3.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9009 -4.4048 4.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0552 -6.0741 4.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5890 -5.1727 4.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1188 -3.9921 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8735 -2.6410 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5753 -2.4058 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8132 -3.7479 3.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6446 -1.7403 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 2.5667 0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 2.5557 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4001 0.4651 -0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2259 1.7718 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3987 0.4761 0.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 0.8938 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 1.4630 4.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7542 1.5845 6.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1109 1.1505 5.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7506 0.5909 3.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 6 7 1 0 0 0 0 6 31 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 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 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 13 21 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 16 35 1 0 0 0 0 16 36 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 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 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 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 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 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC00677303 $$$$ ZINC00728971 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 5.9633 6.8828 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5583 7.1325 -2.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8859 6.1520 -2.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 6.3810 -3.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9804 7.5902 -2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 8.5724 -2.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 8.3418 -1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3376 7.8820 -3.5250 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1288 7.0140 -4.6306 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1865 9.2915 -3.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 7.3788 -2.3277 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6312 7.9696 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3461 9.3237 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2834 9.9033 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5097 9.1386 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7989 7.7918 1.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8627 7.2056 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 5.7374 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0645 4.9890 -0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 3.6008 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2028 2.8897 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1621 1.5173 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 0.8501 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 1.5554 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 2.9285 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8754 0.6392 -0.4566 Br 0 0 0 0 0 0 0 0 0 0 0 0 6.6729 7.2015 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 7.4472 -0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 5.8192 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3675 5.2072 -2.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 5.6151 -3.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1743 9.5188 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 9.1077 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3321 6.6738 -2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 9.9214 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 10.9549 0.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4600 9.5944 2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9747 7.1974 2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8443 5.5818 -0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6606 5.3878 0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9130 5.4577 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 3.4097 -0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 0.9643 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0771 -0.2233 -0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1040 3.4784 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 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 32 1 0 0 0 0 7 33 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 34 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 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 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 38 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 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 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC00728971 $$$$ ZINC00751860 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 2.6104 -2.0772 2.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6820 -2.4922 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3744 -2.1044 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -0.5877 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4029 0.1905 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7575 1.8352 0.0701 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0727 1.4070 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1123 0.0827 -0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 2.2386 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8666 3.5749 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2517 4.0484 0.1233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0446 4.4631 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3310 3.9210 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4280 4.7531 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 6.1313 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 6.6748 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8771 5.8493 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3405 6.9483 0.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 7.7462 -1.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7166 7.6245 -2.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9225 8.4333 -3.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9389 9.3706 -3.2194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7549 9.4978 -2.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5566 8.6879 -1.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -0.2994 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6610 0.4456 0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8788 -1.8045 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 -4.0087 0.5094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7749 -2.5861 2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5392 -2.3511 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4660 -0.9989 2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5325 -2.5675 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3984 -2.4347 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 1.8608 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 2.8506 -0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4224 4.3347 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 7.7460 0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 6.2722 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9199 6.8953 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2861 8.3364 -4.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0956 10.0048 -4.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5481 10.2307 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1940 8.7879 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 -2.0724 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9399 -2.1032 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9043 -4.3116 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7958 -4.2903 1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0288 -4.5045 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 27 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 32 1 0 0 0 0 3 33 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 25 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 1 0 0 0 0 9 34 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 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 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 37 1 0 0 0 0 17 38 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 39 1 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 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC00751860 $$$$ ZINC00766138 -OEChem-08230709463D 51 54 0 0 0 0 0 0 0999 V2000 1.6069 6.2573 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4934 5.6069 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4320 4.2261 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4843 3.4957 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 4.1459 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 5.5269 -0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4176 1.9904 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1102 1.5481 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 0.0890 -0.7921 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9981 -0.5503 -1.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0110 -1.8609 -1.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0723 -2.4365 -2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 -1.0625 -2.3991 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 0.1529 -1.7977 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3174 -3.7776 -2.2724 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2419 -4.3794 -3.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 -5.8884 -3.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8280 -6.1460 -3.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9255 -5.4680 -3.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 -3.9712 -2.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -7.5528 -3.8993 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4714 1.4630 1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4184 1.6947 2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 1.2064 3.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 0.4957 3.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 0.2689 3.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 0.7524 1.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6545 7.3361 0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3288 6.1776 0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 3.7180 0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4243 3.5751 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 6.0350 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 1.5981 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0302 2.0022 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7325 1.8645 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 -0.4323 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2386 -3.9376 -4.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 -4.1925 -2.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -6.3328 -2.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6811 -6.3324 -3.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8260 -5.7363 -4.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 -5.9058 -2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 -5.6117 -3.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3972 -3.4879 -2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6107 -3.5315 -3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4146 -8.0466 -4.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4428 2.2537 1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3593 1.3833 4.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6087 0.1175 5.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4888 -0.2862 3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 0.5752 1.1659 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 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 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 31 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 10 14 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 15 1 0 0 0 0 13 14 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 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 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 47 1 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 49 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 M END > ZINC00766138 $$$$ ZINC00766300 -OEChem-08230709463D 51 54 0 1 0 0 0 0 0999 V2000 -9.2607 3.6923 -4.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6987 3.7558 -3.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4579 4.3394 -3.2613 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7787 4.8587 -4.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3428 4.7995 -5.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5817 4.2120 -5.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 5.4949 -4.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 4.5319 -3.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2687 3.3411 -4.2132 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 2.3153 -3.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2371 1.2434 -4.4584 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 0.2874 -3.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0475 0.9398 -2.4119 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9112 2.4127 -2.5342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -0.9150 -4.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2639 -1.7992 -4.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 -3.2196 -4.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3132 -3.1443 -4.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 -1.6848 -3.6235 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5517 -1.6026 -2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2410 -1.1913 -3.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3432 0.1169 -3.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5777 6.7710 -3.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9608 6.7230 -2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0957 7.8933 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8568 9.1122 -1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4784 9.1605 -3.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3392 7.9899 -3.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2301 3.2364 -4.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2293 3.3498 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0190 4.3893 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8141 5.2092 -6.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0206 4.1621 -6.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9887 5.7180 -5.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9910 4.2391 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5645 5.0246 -3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 3.2662 -5.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7873 -1.5338 -5.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9390 -1.7351 -3.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 -3.4875 -5.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3228 -3.9427 -4.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4990 -3.3752 -4.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 -3.8306 -3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 -1.1565 -4.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9012 -1.8722 -3.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2332 0.4932 -3.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1514 5.7709 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3911 7.8556 -0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9655 10.0267 -1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2917 10.1127 -3.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0439 8.0276 -5.0143 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 29 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 3 31 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 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 10 14 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 15 1 0 0 0 0 13 14 1 0 0 0 0 15 19 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 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 21 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 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 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > ZINC00766300 $$$$ ZINC00773669 -OEChem-08230709463D 54 57 0 0 0 0 0 0 0999 V2000 6.9385 7.1406 -3.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8402 7.9115 -2.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5023 7.6942 -3.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7407 7.4079 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4161 5.9793 -1.1874 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2777 5.3171 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4224 5.9057 1.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9522 3.8847 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 2.7291 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0982 1.6724 -0.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 1.9514 -0.0183 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 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 5.3304 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 5.9591 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1059 5.2535 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0929 3.8486 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1469 3.1638 0.0081 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 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3535 2.7590 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0258 3.7604 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4050 3.7866 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1221 2.8141 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4579 1.8140 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0789 1.7826 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4728 2.8408 -0.0943 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1792 9.4035 -2.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2721 9.8739 -3.9682 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6970 6.0777 -3.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0094 7.4994 -4.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 7.2955 -2.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7198 8.2434 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5731 8.0530 -4.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2607 6.6313 -3.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 7.9571 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6939 7.5628 -0.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 5.5101 -2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1977 5.9241 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 7.0383 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 5.7791 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1042 1.2325 -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 -2.1521 1.1780 0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2406 3.6127 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4677 4.5163 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9266 4.5640 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0208 1.0579 1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5621 1.0024 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3968 9.9527 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1324 9.5584 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4850 10.8143 -4.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 1 34 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 35 1 0 0 0 0 3 36 1 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 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 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 23 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 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 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 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 47 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 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 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 50 1 0 0 0 0 28 51 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 54 1 0 0 0 0 M END > ZINC00773669 $$$$ ZINC00774605 -OEChem-08230709463D 51 53 0 1 0 0 0 0 0999 V2000 -1.2424 3.3786 -0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 2.5121 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 2.7100 1.5580 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0527 3.7710 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 2.1870 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2143 1.9415 2.5764 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2205 0.8805 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2232 2.4645 2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2207 3.8775 2.7585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 2.1310 3.9170 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5718 1.1991 4.8694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1501 0.2460 4.6445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2237 1.3341 6.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7121 1.9838 7.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 1.8399 8.2933 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 1.2478 7.8624 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4851 0.8853 6.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4698 0.1580 5.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 -0.1452 4.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1052 -0.8294 3.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 -1.2056 4.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6123 -0.9044 5.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6965 -0.2253 6.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 2.6566 7.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 2.0293 7.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9851 2.6600 7.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0420 3.9133 7.9202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8827 4.5415 8.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 3.9219 8.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7963 4.7144 8.6835 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8261 3.2376 -1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2931 3.0886 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 4.4270 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5619 1.4637 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5762 2.8021 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 2.7344 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5025 1.1260 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9127 2.3280 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8034 1.9795 3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 2.2444 1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1009 4.2779 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2897 2.9272 4.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 0.1517 3.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 -1.0681 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0395 -1.7372 3.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5611 -1.2014 5.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9271 0.0091 7.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 1.0510 6.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8940 2.1745 7.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9958 4.4028 8.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 5.5197 8.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 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 36 1 0 0 0 0 5 37 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 10 1 0 0 0 0 8 9 1 0 0 0 0 8 39 1 0 0 0 0 8 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 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 24 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 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 47 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 M END > ZINC00774605 $$$$ ZINC00778488 -OEChem-08230709463D 49 51 0 0 0 0 0 0 0999 V2000 -0.5914 -4.8208 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1282 -4.2925 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5805 -4.7739 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5742 -4.8124 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0984 -2.7858 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1150 -2.1209 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 -0.7418 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0437 -0.0171 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2643 -0.6941 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2846 -2.0735 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0145 1.4608 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0501 2.0477 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 2.1576 0.0215 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 3.5520 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1209 4.2750 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0942 5.6524 0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0821 6.3159 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1056 5.5991 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 4.2155 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 6.2712 -1.5974 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6386 5.7124 -2.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3122 4.5877 -3.0329 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6124 6.4593 -3.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 6.0141 -4.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0722 7.0476 -5.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9382 8.0655 -4.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0541 7.7092 -3.2528 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 -4.4504 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 -5.9106 -1.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6260 -4.4778 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0931 -4.3975 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 -5.8637 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0809 -4.4035 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6088 -4.4694 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5527 -5.9022 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0616 -4.4360 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0372 -2.6828 0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0971 -0.2240 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1909 -0.1393 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 -2.5985 0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0166 1.6919 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6527 3.7594 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 6.2119 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0584 7.3929 -0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 3.6562 -1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4139 7.1397 -1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0896 5.0528 -5.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7100 7.0320 -5.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4556 9.0122 -4.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 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 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 40 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 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 20 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 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 47 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 M END > ZINC00778488 $$$$ ZINC00857339 -OEChem-08230709463D 51 55 0 0 0 0 0 0 0999 V2000 5.9359 5.1271 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8584 5.9955 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 5.5023 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 4.1205 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 3.2495 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 3.7584 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 3.5858 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 4.3437 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 2.0961 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 1.7576 0.0271 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0042 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -0.6858 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -3.6373 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -2.0365 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -2.6558 0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 -2.7108 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -1.9677 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -0.6327 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -2.6851 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -2.0549 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 -2.7470 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 -4.0606 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 -4.6917 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -4.0118 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 -4.6905 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -4.2109 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -4.7841 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -6.0562 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -5.6246 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -4.7436 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 5.5195 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 7.0624 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 6.1812 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 2.1812 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 3.0871 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 1.6882 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 1.6672 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.0299 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -2.2622 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 -4.5964 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -5.7173 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 -5.7694 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 -4.4506 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -4.0712 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -5.0436 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -6.8895 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -6.3169 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -6.4965 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -5.0487 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 -5.3396 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -3.9135 2.1177 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 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 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 34 1 0 0 0 0 6 35 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 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 26 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 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 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 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 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC00857339 $$$$ ZINC00857339 -OEChem-08230709463D 51 55 0 0 0 0 0 0 0999 V2000 5.9359 5.1271 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8584 5.9955 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 5.5023 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3552 4.1205 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4493 3.2495 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7309 3.7584 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 3.5858 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0378 4.3437 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 2.0961 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0217 1.7576 0.0271 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.0042 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1771 -0.6858 0.0158 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0431 -3.6373 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -2.0365 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2342 -2.6558 0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 -2.7108 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 -1.9677 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1611 -0.6327 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -2.6851 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -2.0549 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8777 -2.7470 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9097 -4.0606 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 -4.6917 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5483 -4.0118 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2764 -4.6905 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1069 -4.2109 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 -4.7841 -0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 -6.0562 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9776 -5.6246 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 -4.7436 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9421 5.5195 0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 7.0624 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7310 6.1812 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2910 2.1812 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5768 3.0871 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 1.6882 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2025 1.6672 -0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -1.0299 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 -2.2622 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 -4.5964 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7806 -5.7173 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3862 -5.7694 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0811 -4.4506 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0253 -4.0712 -0.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -5.0436 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -6.8895 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5146 -6.3169 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7009 -6.4965 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -5.0487 2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 -5.3396 1.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -3.9135 2.1177 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 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 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 34 1 0 0 0 0 6 35 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 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 26 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 18 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 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 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 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > ZINC00857339 $$$$ ZINC00933358 -OEChem-08230709463D 49 51 0 0 0 0 0 0 0999 V2000 0.4029 4.0538 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1305 3.5825 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 4.1204 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3960 4.1028 -1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 2.0761 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0267 1.3643 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0069 -0.0149 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2136 -0.6921 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 0.0322 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3729 1.4110 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -2.1697 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2015 -2.7978 -0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 -2.8206 -0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -4.2173 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4050 -4.8986 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4369 -6.2775 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5109 -6.9824 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5589 -6.3123 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 -4.9286 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5913 -4.2480 -1.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8158 -4.8088 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -5.8596 -0.5551 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8935 -4.1531 -1.8792 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1737 -4.6105 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8579 -3.6755 -2.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9767 -2.7009 -3.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 -2.9951 -2.5641 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9262 3.6832 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 5.1434 1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 3.6706 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 3.7847 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 5.2100 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 3.7498 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 3.7195 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3748 5.1923 -1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 3.7670 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9703 1.8896 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9337 -0.5693 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3544 -0.4858 0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2954 1.9726 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2507 -2.3213 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5644 -4.3514 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6204 -6.8062 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5305 -8.0599 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 -6.8660 -0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4429 -3.3727 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5810 -5.5159 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8940 -3.7256 -3.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1906 -1.8305 -3.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 1 0 0 0 0 4 36 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 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 10 40 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 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 1 0 0 0 0 20 46 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 47 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 M END > ZINC00933358 $$$$ ZINC00937376 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -1.4989 0.6747 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7253 0.2125 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2008 0.9155 1.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 0.6205 2.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3965 -0.3246 2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9924 -0.6239 3.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 0.0172 4.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 0.9613 4.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 1.2739 3.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1029 2.2913 3.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5072 2.9322 4.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7804 4.0021 4.0444 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 3.4896 2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6789 2.5912 2.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3583 3.9252 1.2295 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3115 4.8675 1.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5456 5.3362 2.4671 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0720 5.3312 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8017 4.7991 -1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5195 5.2317 -2.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4975 6.1995 -2.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7662 6.7353 -0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0599 6.3070 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8141 7.7700 -0.6232 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.1340 8.1577 0.4863 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3565 8.2339 -1.6102 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.2731 6.6722 -3.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5605 0.4696 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 1.7452 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1362 0.1384 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8732 -0.8581 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 0.4175 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7192 -0.8283 1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 -1.3619 3.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 -0.2222 5.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 1.4595 5.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1546 2.8229 5.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1714 3.5512 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0356 4.0470 -1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3146 4.8175 -3.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2706 6.7261 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8283 7.5916 -3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2439 5.9064 -3.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3079 6.8605 -2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 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 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 35 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 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 37 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 38 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 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00937376 $$$$ ZINC00947785 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 2.5924 3.4008 2.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3425 3.9669 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 5.4956 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2758 3.4697 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0913 1.9741 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 1.2570 0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 -0.6881 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 0.6642 0.0013 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 -2.0604 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -2.9084 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8270 -2.4727 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 -4.3687 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8167 -4.8966 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -6.2886 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 -7.1232 -0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2837 -6.7040 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -5.3155 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8940 -4.8796 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8979 -5.7961 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -7.1618 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 -7.6200 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3605 -6.8394 -0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4517 -5.9799 -0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 -6.4981 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9200 -7.8677 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 -8.7255 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 -8.2186 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6398 3.7551 3.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 2.3118 2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4795 3.7324 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4553 3.6353 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5140 5.8989 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 5.8498 2.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2916 5.8272 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2021 3.7245 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4356 3.9425 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2608 -2.4081 -0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6703 -4.2415 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1191 -3.8234 0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9196 -5.4594 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 -7.8685 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1506 -8.6820 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3007 -4.9105 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5723 -5.8331 -0.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9185 -8.2688 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9979 -9.7939 -0.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7202 -8.8893 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 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 10 1 0 0 0 0 10 11 1 0 0 0 0 10 38 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 39 1 0 0 0 0 15 16 1 0 0 0 0 15 23 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 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 43 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 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC00947785 $$$$ ZINC00961056 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 4.0658 -0.1699 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1947 1.2526 1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 1.9767 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3151 1.3300 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3983 2.0649 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4619 3.4449 -0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 4.0975 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3642 3.3607 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 5.4935 -0.0544 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7371 6.1306 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 7.4189 0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2538 7.8586 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2824 6.9602 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3797 5.4264 0.0560 S 0 0 0 0 0 0 0 0 0 0 0 0 5.5305 9.3091 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8450 9.7744 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1006 11.1246 0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0566 12.0196 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 11.5650 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4779 10.2107 0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 12.4744 0.8161 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 12.1258 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4725 10.9966 1.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4995 13.1390 1.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 13.6231 3.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2742 12.6819 2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -0.6249 1.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0858 -0.4582 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1708 -0.5116 0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2652 0.2512 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 1.5593 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7465 4.0168 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1297 3.8654 1.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 6.0166 -0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3474 7.1297 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6632 9.0782 0.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1194 11.4829 0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 13.0751 0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 9.8557 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 13.3555 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3393 13.8597 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9476 13.2088 3.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0002 14.6627 3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 13.1021 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 11.6482 2.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 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 9 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 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 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 35 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 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 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 26 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC00961056 $$$$ ZINC01025409 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 -4.3719 0.3044 13.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2899 0.2022 12.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6339 -0.9809 11.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5615 -1.0810 10.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1400 0.0148 9.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 1.2037 10.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8713 1.2922 11.6564 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 -0.0853 8.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 -1.1607 7.6195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7897 1.0710 7.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1829 1.0681 6.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0987 2.4128 5.7188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6911 3.2407 6.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1067 2.3679 7.7625 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5453 2.6277 8.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7149 4.5451 6.5339 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9798 4.7671 5.0151 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 3.1291 4.6079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9938 2.6415 3.4714 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4436 3.5279 2.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 4.7907 2.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4873 5.6644 2.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 5.2837 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7595 4.0253 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 3.1454 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 1.9093 0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5457 1.5861 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4189 0.0062 14.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5951 1.3332 14.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1609 -0.3523 14.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9602 -1.8278 12.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8307 -2.0049 9.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4578 2.0537 9.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 2.2128 12.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 0.1958 5.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9425 1.6848 3.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1325 5.0907 3.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 6.6469 2.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0708 5.9696 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6502 3.7296 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9067 0.5740 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 1.6480 -0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 2.2898 -1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 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 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 10 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 35 1 0 0 0 0 12 18 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 15 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 1 0 0 0 0 19 36 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 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 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 26 27 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC01025409 $$$$ ZINC01032661 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 -2.9833 0.5018 -1.4213 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 0.1200 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2849 -0.6354 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 -2.0166 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0906 -2.7104 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 -2.0247 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1191 -0.6440 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0805 0.0563 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 1.4530 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1404 2.1492 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 3.4968 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0943 4.1085 0.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4232 4.2286 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1259 4.7319 1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 5.3105 0.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2886 5.2372 -0.6407 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2693 4.5969 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0161 4.3073 -2.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7702 4.5905 -3.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5414 4.3182 -4.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5434 3.7668 -5.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7796 3.4846 -4.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 3.7562 -3.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 3.4072 -2.6900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7909 5.1296 -2.3911 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 4.6475 2.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 1.1307 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 -0.4015 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 1.0482 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -0.5089 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4741 1.0234 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -2.5551 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 -3.7903 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 -2.5698 -0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 -0.1091 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9137 1.9409 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9786 1.6613 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5782 4.5362 -4.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3598 3.5559 -6.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5577 3.0540 -5.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1567 3.7387 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 5.5158 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6538 4.6271 2.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 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 32 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 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 36 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 17 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 26 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 18 23 2 0 0 0 0 18 19 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 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC01032661 $$$$ ZINC01054177 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 1.3791 3.3986 7.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 3.7383 6.9675 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1242 4.7775 6.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 5.5144 5.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7857 6.5891 4.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8820 7.2871 4.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 6.9352 4.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 5.8996 5.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2809 5.1655 6.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4615 4.0894 6.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7032 8.3560 3.4063 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 9.1035 2.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4019 10.1974 1.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 10.3387 1.7589 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3028 11.0187 1.4136 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 11.9670 0.4709 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 12.6697 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 12.1824 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4223 10.8152 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7221 10.3626 -0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7598 11.2697 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4888 12.6267 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1921 13.0858 -0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8579 14.7846 -0.6515 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.9332 10.5770 -0.6231 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6588 9.2863 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2485 9.1036 -0.2721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 2.5718 8.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7514 3.1712 7.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1289 5.0322 5.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 6.8663 4.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0206 7.4950 4.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3800 5.6408 5.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 3.8115 7.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 8.6038 3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3955 9.5433 3.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 8.4287 2.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2406 10.9531 1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 13.6114 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6186 10.1134 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2946 13.3260 -0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8793 9.2884 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2312 8.5106 -0.5562 H 0 0 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 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 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 31 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 32 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 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 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 38 1 0 0 0 0 16 17 2 3 0 0 0 17 18 1 0 0 0 0 17 39 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 40 1 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 41 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 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC01054177 $$$$ ZINC01054179 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 -12.2090 0.7184 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9903 2.0948 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7279 2.6033 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6261 1.7301 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3100 2.2199 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2561 1.3329 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4852 -0.0486 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7496 -0.5468 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8486 0.3302 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1668 -0.1569 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9463 1.8161 0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8200 0.8793 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5252 1.6505 0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5417 2.8635 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 0.9925 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1453 1.7095 0.0168 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 1.2537 1.8301 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4747 1.1500 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 1.8609 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 3.2558 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4248 3.9312 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2373 3.2278 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2759 4.0785 0.0272 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9226 3.7120 -0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7242 2.5950 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9606 1.4469 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2208 0.3407 0.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8349 2.7678 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5733 3.6722 0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1254 3.2840 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6454 -0.7275 0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9101 -1.6148 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3521 -1.2209 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 2.7721 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8734 0.2568 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 0.2471 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 0.0226 0.0133 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 2.4921 0.0701 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4108 5.0111 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8462 2.6031 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 2.6099 0.0419 H 0 0 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 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 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 31 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 32 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 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 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 38 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 39 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 40 1 0 0 0 0 20 27 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 41 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 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC01054179 $$$$ ZINC01068668 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -6.2771 -3.5027 6.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3030 -3.8341 5.7619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5897 -5.2429 5.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8678 -3.7678 6.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4748 -2.8383 4.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2674 -1.4920 4.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4240 -0.5787 3.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7877 -1.0116 2.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 -2.3573 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8393 -3.2711 3.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9874 0.1526 1.2849 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.2678 1.4048 1.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8615 -0.4461 0.3380 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 0.3084 0.5393 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5532 1.1908 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 1.0014 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8553 -0.0507 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0597 -0.4583 -0.5392 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0575 -0.5658 -1.8842 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2279 1.7572 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 1.1724 1.7832 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 3.1673 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 3.8488 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2402 3.1504 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 4.0515 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2995 -3.5499 6.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1528 -4.2229 7.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 -2.4990 7.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8958 -5.4790 4.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4655 -5.9632 6.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6122 -5.2902 4.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6635 -2.7641 6.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 -4.4880 7.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1739 -4.0039 5.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 -1.1539 5.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2620 0.4731 4.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2886 -2.6950 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0011 -4.3229 3.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 1.9189 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -0.1966 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 -1.2923 -2.4362 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 2.1149 1.2560 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 4.9287 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 3.6829 0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 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 36 1 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 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 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 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 41 1 0 0 0 0 19 42 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 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 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 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC01068668 $$$$ ZINC01073910 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 0.7859 -10.5140 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6678 -8.9886 1.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6068 -8.4896 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -6.9871 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 -6.2078 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5329 -4.8314 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2770 -4.2268 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 -5.0172 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7585 -6.3926 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1626 -2.7483 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 -2.1680 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -0.7855 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0019 -0.0041 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0173 1.3949 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 2.0845 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 1.4133 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 0.0535 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2409 -0.6926 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2628 -2.0263 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5595 -0.1286 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6370 1.0805 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 -0.8704 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9254 -0.2531 -0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2395 1.0315 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4377 1.4254 0.0435 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4515 0.5886 -0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5652 -0.9633 -0.1657 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 -10.9482 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6934 -10.8111 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 -10.8694 2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -8.5544 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 -8.6915 2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -8.9238 -0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5143 -8.7867 -0.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6057 -6.6774 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4257 -4.2239 -0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8465 -4.5541 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6472 -7.0060 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 -2.7916 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9580 1.9254 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 3.1643 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 1.9815 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3890 -0.4510 -0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6189 -1.8352 -0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5137 0.7838 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 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 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 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 37 1 0 0 0 0 9 38 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 39 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 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 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 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 44 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 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC01073910 $$$$ ZINC01076152 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 4.8612 5.5414 -6.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8714 5.2243 -4.9621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8619 5.5698 -3.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 5.1665 -2.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9088 4.4278 -3.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3867 4.2886 -5.0862 S 0 0 0 0 0 0 0 0 0 0 0 0 9.1410 3.8687 -2.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 5.5999 -1.1366 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7441 6.3230 -0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2281 6.1414 -0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8367 4.1913 -0.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6805 3.4061 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7845 2.0329 -0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6440 1.2582 -0.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 1.8523 -0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2889 3.2264 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 4.0002 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2364 1.0668 -0.5774 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1288 1.3754 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1431 0.9814 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2366 1.2931 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0655 1.9875 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 2.3813 2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2964 2.0775 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1824 5.1002 -6.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8915 5.1311 -5.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7792 6.6224 -6.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0503 6.1551 -3.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9434 2.8501 -2.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9665 3.8642 -3.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4043 4.4875 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5773 3.9104 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7574 1.5709 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7249 0.1902 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 3.6891 -0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3487 5.0681 -0.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 0.3083 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 0.4358 -1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 0.9906 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 2.2267 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3287 2.9268 3.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 2.3857 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 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 28 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 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 32 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 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 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 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 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 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > ZINC01076152 $$$$ ZINC01085624 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 -11.1855 -0.3371 -1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9022 0.3412 -1.6996 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7216 1.2518 -0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6120 1.4731 0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4435 1.9797 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2543 2.9250 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0599 3.6023 0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0408 3.3473 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2277 2.4111 -1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4176 1.7260 -1.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8331 4.0347 -0.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 3.3643 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 1.6904 -0.7792 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5012 4.0118 -0.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 5.3998 -0.0363 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 6.0431 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1677 5.4748 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 4.4801 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 3.9459 -2.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1044 4.3677 -1.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2936 5.3699 -0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1666 5.9442 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 6.9435 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6133 7.3472 1.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7235 6.7886 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5803 5.8156 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1984 -1.0417 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3410 -0.8755 -0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9803 0.3968 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0445 3.1232 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9130 4.3323 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4366 2.2191 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5604 0.9966 -2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 4.9958 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 3.5167 -0.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3082 6.9951 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 4.1195 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7368 3.1736 -2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9613 3.9277 -2.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 7.3877 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7545 8.1145 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7131 7.1294 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 5.3888 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 7 8 1 0 0 0 0 7 31 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 32 1 0 0 0 0 10 33 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 14 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 15 16 2 3 0 0 0 16 17 1 0 0 0 0 16 36 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 38 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 26 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 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC01085624 $$$$ ZINC01099049 -OEChem-08230709463D 42 45 0 1 0 0 0 0 0999 V2000 3.7664 0.8472 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2609 0.8708 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4787 1.9497 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 1.4304 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 0.1504 0.7111 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4359 -0.1741 0.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0258 2.1398 0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 3.5803 0.0258 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1297 4.0190 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8469 3.8161 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5459 3.0251 -2.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4260 3.2446 -3.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5974 4.2489 -4.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1064 5.0366 -3.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 4.8198 -1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4403 4.5202 -5.8834 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2542 4.2197 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4224 3.4647 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5874 4.0126 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6156 5.3581 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8008 5.9592 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 7.2718 2.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5542 7.9760 2.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 7.4124 1.7504 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4312 6.1323 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2416 5.5294 0.9086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 6.2490 0.8460 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1058 -0.1691 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1750 1.1861 -0.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1072 1.5075 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7872 2.9696 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8789 1.6807 0.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 2.2382 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9756 2.6293 -4.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 5.8205 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 5.4344 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4044 2.4298 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4859 3.4149 1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7217 5.3981 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6449 7.7635 2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 9.0133 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9567 6.7030 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 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 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 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 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 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 35 1 0 0 0 0 15 36 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 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 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 27 42 1 0 0 0 0 M END > ZINC01099049 $$$$ ZINC01134320 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 -6.8780 0.6359 -7.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0073 1.8113 -7.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3273 1.4653 -5.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 0.7811 -5.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 0.5910 -4.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4358 1.0493 -3.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8218 1.8300 -4.0854 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 0.9469 -1.9126 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 0.3039 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -0.1853 -2.3106 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7474 0.1929 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 -0.5664 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2966 0.1132 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8839 -0.5832 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9014 -1.9594 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -2.6392 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 -1.9421 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 -2.6697 -0.2954 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.6558 -3.8692 -0.5046 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 -2.0698 -0.3539 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.3761 0.2561 -6.6846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 -1.0361 -6.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -1.5211 -7.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9040 -0.7236 -8.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4137 0.5615 -8.8626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 1.0552 -7.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6850 0.4869 -6.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2998 0.8503 -8.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2695 -0.2668 -7.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6320 2.6934 -6.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2542 2.0167 -7.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7630 1.3382 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5597 -0.3364 0.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6483 1.1909 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3103 1.1881 0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7927 -0.0524 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 -2.5036 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2501 -3.7146 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 -1.6579 -5.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7268 -2.5237 -7.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 -1.1059 -9.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2363 1.1797 -9.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 2.0586 -7.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 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 21 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 8 32 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 33 1 0 0 0 0 11 34 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 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 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 38 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 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 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 42 1 0 0 0 0 26 43 1 0 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC01134320 $$$$ ZINC01156938 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 6.5095 -1.0847 -4.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5210 -0.6779 -3.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4758 -0.9600 -2.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3691 -1.6697 -2.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3571 -2.0829 -4.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4523 -1.7749 -4.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3046 -2.7610 -4.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2885 -3.0381 -3.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 -2.6244 -2.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 -1.9533 -1.9443 N 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 1.2314 -2.4410 -0.0218 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 -2.8335 0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 -2.8662 0.5385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2083 -0.6792 -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 -0.0167 1.3779 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 2.0856 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4094 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 0.0274 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1494 3.8215 0.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 -3.7393 -4.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -4.1697 -5.6782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -3.0295 -6.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 -3.4789 -8.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -4.6954 -8.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2499 -5.8356 -7.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 -5.3862 -5.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3500 -0.8496 -5.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3704 -0.1316 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4980 -0.6383 -1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4563 -2.0837 -5.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4648 -3.4133 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9258 -0.5566 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9591 1.9053 0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 1.9614 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3386 -0.5006 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -3.9448 -3.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1937 -4.4355 -5.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3471 -2.7636 -6.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3159 -2.1628 -6.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6563 -3.7448 -8.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 -2.6666 -8.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2825 -5.0156 -9.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2805 -4.4296 -7.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 -6.1015 -7.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4027 -6.7023 -7.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6378 -6.1985 -5.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -5.1203 -5.5165 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 29 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 3 31 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 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 22 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 33 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 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 36 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC01156938 $$$$ ZINC01170428 -OEChem-08230709463D 46 50 0 0 0 0 0 0 0999 V2000 4.6261 8.7204 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 7.4148 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 6.3529 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 6.5852 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8822 7.9082 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9795 8.9728 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3407 7.8095 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6578 6.5032 -0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5091 5.7510 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4640 4.4040 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4929 3.7632 -0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1345 3.6945 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4055 1.9050 -0.0496 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7357 1.3426 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6286 2.0493 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 1.4775 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1426 2.1187 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0168 1.3888 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 1.2239 -0.6643 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3866 0.0646 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1179 -0.3344 -0.0398 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1951 -0.7290 0.0101 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0775 5.9846 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0095 7.1266 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7102 8.3675 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3427 8.9355 -0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9264 9.5430 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 7.2290 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6588 5.3405 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3413 9.9904 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 3.9817 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5805 3.9719 0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 3.1976 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 1.9044 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -1.7438 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 -0.2617 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1749 -1.6988 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3496 5.6381 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1602 5.1610 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0457 6.8245 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8491 7.3575 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6967 8.0940 1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4809 9.1190 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3999 9.3743 -1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0408 9.6950 0.6867 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 28 1 0 0 0 0 2 3 2 0 0 0 0 2 29 1 0 0 0 0 3 4 1 0 0 0 0 3 30 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 31 1 0 0 0 0 7 27 1 0 0 0 0 7 8 2 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 2 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 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 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 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 36 1 0 0 0 0 21 22 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC01170428 $$$$ ZINC01176370 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 -4.8208 -3.7215 -1.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4248 -3.9624 -2.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 -2.9730 -2.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -3.1939 -3.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -4.4040 -2.9927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 -5.3951 -2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 -5.1726 -1.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7687 -4.6856 -3.5938 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9535 -3.8059 -4.6944 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9214 -6.0936 -3.7099 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8178 -4.1916 -2.4117 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7855 -4.7951 -1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5063 -6.1512 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4696 -6.7435 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7159 -5.9896 1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9993 -4.6409 1.2311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 -4.0420 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3451 -2.5717 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0978 -1.8247 -0.3136 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1295 -0.4342 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0523 0.2752 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 1.6494 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 2.3195 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 1.6152 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 0.2409 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2315 4.0468 -0.8862 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -4.0345 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9756 -4.2956 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9521 -2.6602 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 -2.0275 -2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 -2.4211 -3.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0349 -6.3420 -2.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3126 -5.9454 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4548 -3.4830 -2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3138 -6.7405 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2478 -7.7966 0.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6865 -6.4553 2.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1908 -4.0549 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9954 -2.4057 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 -2.2299 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2500 -2.2952 -0.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 -0.2472 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9363 2.2011 -0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 2.1407 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2632 -0.3082 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 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 32 1 0 0 0 0 7 33 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 34 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 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 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 38 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 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 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 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 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC01176370 $$$$ ZINC01207224 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -6.4104 -1.3227 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -0.1947 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9018 0.3146 0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9274 -0.2615 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 0.2547 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 1.3537 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 1.9340 1.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5909 1.4149 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 1.9769 2.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 3.1013 3.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 1.9043 0.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6852 2.8639 1.4841 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3436 0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2472 1.9293 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 1.1274 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 1.6986 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7619 3.0865 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6282 3.8934 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3765 3.3104 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 5.2433 -0.0472 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 3.7016 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2679 3.1160 -0.5414 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4207 3.8096 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7333 3.3076 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7991 4.1499 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6472 5.5259 -0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3815 6.0577 -0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2985 5.2158 -0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5452 5.4319 -0.3350 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.4515 -1.6286 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2107 -1.0538 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7592 -2.1460 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1724 -1.1134 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8950 -0.1928 -0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 2.7866 2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0138 3.4518 3.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 2.8086 3.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 3.9013 2.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 0.5307 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 0.0540 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4931 1.0734 -0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5003 3.9295 0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 5.6867 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8905 2.2421 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7891 3.7375 -0.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5091 6.1748 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2457 7.1263 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 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 33 1 0 0 0 0 5 6 1 0 0 0 0 5 34 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 35 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 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 39 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 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 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 42 1 0 0 0 0 20 43 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 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC01207224 $$$$ ZINC01208014 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 6.2975 -4.8599 -1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0454 -4.1814 -1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 -2.9209 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7929 -2.2071 -0.9474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7238 -0.9130 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -0.3415 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0290 -1.0647 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0933 -2.3511 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1254 -0.5115 0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3087 -1.3113 0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4620 -0.1473 -0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4827 -0.6450 -1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3974 1.1025 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 1.7840 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 3.1650 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0438 3.8436 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 3.1458 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2127 1.7547 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 1.0822 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 1.0695 0.3968 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5239 3.8706 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 5.1597 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9864 5.6886 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3626 7.0459 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6690 7.4174 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6808 6.4899 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3562 5.1532 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 4.7676 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 3.2202 0.2856 S 0 0 0 0 0 0 0 0 0 0 0 0 7.0683 -4.2936 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5642 -4.9503 -0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2151 -5.8536 -1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 -2.6516 -1.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8027 0.6615 0.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0149 -2.9108 -0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6138 -1.5676 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1063 -0.7521 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1084 -2.2243 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1973 1.5284 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0770 3.7059 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 4.9152 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 0.0107 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 0.9817 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 7.7962 -0.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9257 8.4607 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7113 6.8091 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1315 4.4185 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 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 33 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 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 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 39 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 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 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 42 1 0 0 0 0 20 43 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 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 M END > ZINC01208014 $$$$ ZINC01220119 -OEChem-08230709463D 48 50 0 0 0 0 0 0 0999 V2000 -5.8312 -1.2024 1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7359 -0.5497 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6741 0.9471 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5947 1.5840 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 2.5881 -0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2735 0.9175 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1363 1.5950 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 0.9654 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 1.6795 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1696 3.0664 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 3.7753 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5849 3.0844 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5943 1.7050 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4036 1.0003 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4252 -0.7356 0.0060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3591 5.2529 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3015 5.8524 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5209 5.9360 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5114 7.3310 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5178 7.9869 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5021 9.3643 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 10.0912 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4923 9.4417 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 8.0641 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 -0.5617 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5339 -1.2203 -0.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 -1.2080 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 -0.7426 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7916 -0.7415 1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8765 -2.2682 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6057 -1.0625 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4614 1.0747 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6360 1.4078 0.6438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0029 -0.0045 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2281 3.5956 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5166 3.6306 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 1.1733 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3637 5.4600 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3092 7.4200 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2819 9.8745 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 11.1685 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7051 10.0123 0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7174 7.5575 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1754 -1.0799 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4436 -2.2735 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2799 -0.2747 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 -1.8078 -1.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0192 -0.2826 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 27 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 32 1 0 0 0 0 3 33 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 7 2 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 34 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 35 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 14 15 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 38 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 39 1 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 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC01220119 $$$$ ZINC01235178 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 2.3822 5.5371 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3126 4.1188 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5862 4.1598 2.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 3.5753 1.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9304 2.2334 1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 1.4422 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 0.0801 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7649 -0.5017 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 0.2964 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2840 1.6570 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 -1.9662 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5158 -2.5418 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -4.2581 -0.0721 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6943 -4.0333 0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -2.7274 0.5242 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7057 -4.9799 0.4326 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4366 -6.2793 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3083 -6.6225 -0.0982 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5132 -7.2870 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2611 -7.3999 1.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2609 -8.3460 1.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5306 -9.1748 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 -9.0646 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7904 -8.1261 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0069 -8.0090 -2.0340 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1568 -8.8254 -2.9254 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2123 -7.0962 -2.1715 O 0 5 0 0 0 0 0 0 0 0 0 0 1.6345 6.1620 1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3745 5.9517 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1872 5.5079 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 3.4939 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 4.7847 3.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5366 3.1494 3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5785 4.5744 3.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0054 1.8935 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 -0.5349 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 -0.1508 0.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1626 2.2753 0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4831 -2.0859 -0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 -4.7061 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0546 -6.7506 2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 -8.4371 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3178 -9.9106 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 -9.7145 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 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 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 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 37 1 0 0 0 0 10 38 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 39 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 40 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 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 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 M CHG 2 25 1 27 -1 M END > ZINC01235178 $$$$ ZINC01246062 -OEChem-08230709463D 45 49 0 0 0 0 0 0 0999 V2000 -4.0164 8.7740 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 7.6942 -1.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5526 6.5417 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4957 6.4657 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2138 7.5585 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9713 8.7065 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6865 5.2374 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 5.1882 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0643 3.7576 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 3.0707 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 1.6938 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0749 0.9937 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1271 1.6612 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1480 3.0514 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1773 3.9686 -0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1192 3.7397 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 6.2787 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 6.3738 0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 5.3476 1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 4.3831 1.9828 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7216 5.5000 2.8422 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5379 6.5286 2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4693 7.5201 1.8853 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5367 7.4982 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 8.3831 0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4277 8.6267 1.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1130 9.0334 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 8.2943 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7899 6.6307 4.0515 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6093 9.6740 -0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1222 7.7542 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7789 5.7000 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 7.5054 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 9.5532 1.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2052 3.6143 0.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2069 1.1582 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0851 -0.0851 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0529 1.1056 0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5044 7.0435 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1928 9.4172 2.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8508 8.4776 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 10.0916 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6405 8.8664 2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 7.2523 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 5.4538 4.7774 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 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 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 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 15 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 17 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 35 1 0 0 0 0 11 12 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 24 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 2 0 0 0 0 22 23 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 26 28 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > ZINC01246062 $$$$ ZINC01252501 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 -2.2752 5.3000 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 5.9422 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1215 5.2312 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 3.8249 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1814 3.1763 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 3.9399 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 1.7586 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0125 1.0758 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 1.7927 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 3.1027 0.0075 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 1.0402 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -0.4384 0.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0416 0.5936 1.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5098 1.0319 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5545 1.6460 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5254 -0.3114 -0.0885 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7454 -1.0002 -0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7605 -2.2944 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0436 -3.0188 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0643 -4.4111 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2692 -5.0832 -0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4591 -4.3827 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4511 -3.0052 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2498 -2.3153 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2412 -0.9621 0.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2968 -6.9678 -0.4489 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 5.8878 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 7.0215 -0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0718 5.7444 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 3.4532 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0040 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2041 1.3406 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 -0.8669 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1419 -1.1107 -0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1241 0.5998 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4624 0.8444 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6920 -0.8013 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8326 -2.8398 -0.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1387 -4.9604 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3981 -4.9161 -0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3828 -2.4660 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2828 -0.4947 -0.7968 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 27 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 3 29 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 30 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 11 13 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 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 37 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 38 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 39 1 0 0 0 0 21 22 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC01252501 $$$$ ZINC01317071 -OEChem-08230709463D 44 47 0 1 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 1 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 0.7182 -0.4975 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 -1.9585 -1.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 -2.6332 -2.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -4.0454 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4916 -4.8184 -1.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4565 -6.1750 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -6.8000 -2.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6993 -6.0753 -3.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7545 -4.6791 -3.5737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3718 -3.9190 -4.4906 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -2.6143 -4.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8425 -1.9776 -3.3446 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -1.8031 -5.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9358 -1.3530 -6.7165 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9975 -0.4387 -7.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7107 0.1539 -8.9225 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 0.8269 -9.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4597 1.5040 -10.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5113 2.1436 -11.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 2.1503 -10.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9842 1.4974 -9.7055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 0.8552 -9.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 -0.0745 -7.5934 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6932 -0.4774 1.1597 O 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 -0.5289 1.8773 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2444 -0.0644 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7648 -0.1951 -1.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1721 -2.4510 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -4.3443 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -6.7724 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 -7.8758 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1621 -6.5740 -4.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5191 -0.8980 -4.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 -2.3924 -5.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4867 1.5176 -11.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 2.6537 -12.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5926 2.6602 -11.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 1.4934 -9.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6114 -0.1800 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 1 0 0 0 0 4 31 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 15 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 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 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 16 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 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 40 1 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 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 27 44 1 0 0 0 0 M END > ZINC01317071 $$$$ ZINC01332554 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 1.0224 4.0255 1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 3.5234 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 2.0181 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0161 1.3372 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 -1.1763 -0.7626 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1006 -2.1238 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 -2.7737 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 -2.0657 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -0.6675 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4293 0.1224 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 1.4433 -0.0121 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0235 -0.6278 -0.0391 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 0.8513 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5173 0.4428 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 -0.7324 -0.0657 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4823 1.3837 -0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 1.0082 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8853 1.7691 -0.0818 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1370 1.2620 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3640 1.9651 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5570 1.2911 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6065 -0.0955 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4259 -0.8153 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2261 -0.1487 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5175 -0.6355 -0.0825 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9335 3.7027 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 5.1143 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1557 3.6173 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 3.9316 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 3.8462 -0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 -0.2719 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 -2.7068 0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1625 -3.8532 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -2.5807 -0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8481 1.4488 -0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 1.4399 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2432 2.3237 -0.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3608 3.0450 -0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4799 1.8520 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5574 -0.6075 -0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4476 -1.8950 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 12 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 10 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 33 1 0 0 0 0 8 9 2 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 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 38 1 0 0 0 0 18 26 1 0 0 0 0 18 19 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC01332554 $$$$ ZINC01355612 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 6.6287 1.3462 -1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 1.4900 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9757 2.9705 0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8974 0.7339 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 0.9183 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 -0.4223 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6492 -0.4919 -0.0265 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3566 1.2198 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5805 1.7107 -0.0283 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 1.8983 0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 1.2086 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 -1.3296 1.9443 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6892 0.7495 0.0189 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 1.8510 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3754 1.4839 0.0356 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 3.6956 0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1197 2.6512 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2306 3.6789 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 3.1633 0.0382 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5935 2.7587 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3807 1.6057 0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7559 1.7132 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3554 2.9602 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5812 4.1070 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2049 4.0139 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0098 1.8849 -2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 1.7597 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6664 0.2915 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5483 3.0730 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9842 3.3840 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3568 3.5092 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9352 -0.3208 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9059 1.1474 0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4700 0.8364 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -1.2265 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1304 2.8682 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 2.5653 0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 2.5750 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4781 4.7301 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9140 0.6318 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3660 0.8221 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4325 3.0388 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0555 5.0773 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6018 4.9097 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 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 36 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 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 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 17 20 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 40 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 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC01355612 $$$$ ZINC01415259 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 3.0825 13.5399 -2.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1526 14.0628 -1.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 13.7137 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7315 12.1958 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 11.4273 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2752 9.7766 -0.1805 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5859 10.1906 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6117 11.5157 -0.1927 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5082 9.3497 -0.0901 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3305 8.0142 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7928 7.5497 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 7.1164 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7918 7.6458 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8788 6.8017 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 5.4288 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4247 4.8920 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 5.7266 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 5.2007 0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 5.0525 1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8180 4.4239 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 4.2741 2.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 4.7494 3.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6701 5.3715 3.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0100 5.5290 2.3831 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1993 11.9286 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1636 11.1900 -0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3579 13.4379 -0.3287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3207 15.5833 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 14.0033 -2.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0074 13.7859 -2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 12.4582 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 14.1288 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8731 14.1198 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 9.7204 -0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9388 8.7152 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8776 7.2120 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5543 4.7748 0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 3.8208 0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2648 4.0518 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4389 3.7849 2.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 4.6306 4.5638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2235 5.7379 4.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 6.0186 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1936 13.6791 -0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4179 13.8134 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 15.9628 -0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2465 15.8374 -1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4774 16.0329 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 27 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 32 1 0 0 0 0 3 33 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 25 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 1 0 0 0 0 9 34 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 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 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 38 1 0 0 0 0 17 18 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 39 1 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 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC01415259 $$$$ ZINC01453022 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 4.6790 -2.2284 -5.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7482 -3.2603 -6.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6942 -3.0508 -7.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 -3.9967 -7.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7143 -5.1556 -6.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7745 -5.3691 -5.5312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7838 -4.4229 -5.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 -4.6380 -4.3029 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2416 -5.8454 -4.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5614 -7.0729 -5.3302 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4035 -6.0864 -3.1528 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1626 -5.1615 -2.2865 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3360 -5.3992 -1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0769 -4.4047 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -4.5144 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2431 -3.3124 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 -2.4781 0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5916 -3.1553 -0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4431 -1.0948 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4203 -0.1682 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7378 1.1229 1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0638 1.5268 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 0.6260 1.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -0.6800 1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 -1.6427 0.8200 N 0 3 0 0 0 0 0 0 0 0 0 0 6.1306 -1.2506 0.8691 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5857 -2.8915 0.5171 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0307 -1.5143 -5.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4552 -1.7040 -6.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 -2.7204 -5.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6670 -2.1469 -7.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4149 -3.8301 -8.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4827 -5.8923 -6.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8074 -6.2723 -4.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5868 -3.9183 -3.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -6.9553 -3.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8662 -6.3667 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 -5.3797 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -3.0421 2.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 -0.4773 1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 1.8344 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3036 2.5502 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1135 0.9500 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 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 6 34 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 35 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 36 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 37 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 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 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 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 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 M CHG 2 25 1 27 -1 M END > ZINC01453022 $$$$ ZINC01463260 -OEChem-08230709463D 42 45 0 1 0 0 0 0 0999 V2000 3.5198 -1.8181 3.1052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2451 -0.7694 2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0329 -0.3827 1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 0.6163 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6363 0.7282 0.6207 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 -0.0334 1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4241 1.3350 -0.1329 N 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 -0.1773 0.0361 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5665 1.9499 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1281 3.2533 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6399 4.0481 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 3.5365 3.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0167 2.2309 2.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 1.4376 1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3051 1.5303 4.1903 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7093 1.4167 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 2.3664 -2.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7588 2.6875 -3.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 2.0544 -3.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6132 2.3604 -4.8884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7767 1.7052 -5.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2834 0.7647 -4.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6711 0.4827 -3.1563 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 1.0874 -2.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8722 0.7765 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3958 -0.1513 -0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 -1.9006 3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0358 -1.5341 4.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1272 -2.7780 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0616 -0.7498 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 2.0012 -0.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 3.6518 0.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3003 5.0675 2.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9784 4.1560 3.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8473 0.4180 1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7682 2.8555 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3168 3.4258 -3.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2059 3.0924 -5.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 1.9163 -6.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2046 0.2544 -4.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0085 0.2124 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 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 7 8 1 0 0 0 0 7 32 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 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 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 36 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 37 1 0 0 0 0 19 20 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 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 27 42 1 0 0 0 0 M END > ZINC01463260 $$$$ ZINC01472333 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 3.8153 -0.6651 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 0.0991 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3050 -0.5760 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 0.0857 -0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0753 1.4984 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 2.1577 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5203 1.4796 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 3.8670 -0.0289 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 3.6091 -0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0083 2.2989 -0.1431 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0020 4.6121 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6943 5.9718 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7070 6.9050 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 6.4935 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3449 5.1396 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3365 4.2021 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0578 7.4397 0.0899 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0041 8.6724 1.1944 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7314 9.2885 1.0538 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2198 9.3951 1.0558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0343 7.9386 2.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2428 7.6098 3.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2689 7.0292 4.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0817 6.7865 5.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8707 7.1226 4.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8497 7.6978 3.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1049 6.2201 6.5458 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3875 5.9004 7.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1416 -0.7939 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5732 -0.1115 0.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -1.6426 0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3056 -1.6544 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8055 -0.4738 -0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 2.0203 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6633 6.2916 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4696 7.9568 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3770 4.8231 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 3.1511 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 7.3762 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1669 7.8029 2.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2128 6.7684 5.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 6.9350 5.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 7.9593 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9836 6.8092 7.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 5.1926 6.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2634 5.4556 8.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 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 34 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 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 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 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 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 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 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 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC01472333 $$$$ ZINC01473684 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 -4.5777 -3.4876 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 -2.5753 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 -3.0793 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0292 -2.2496 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 -0.8987 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4342 -0.3980 0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 -1.2375 0.3394 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 1.2633 -0.3721 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0236 0.6638 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2961 1.7592 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3733 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 2.2051 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6613 2.5849 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8435 3.4572 1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4419 3.8889 2.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 3.4897 3.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 3.9144 4.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 4.7413 4.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1556 5.1554 3.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5781 4.7332 2.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1112 5.1282 1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5456 4.7140 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4230 3.8869 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 3.4970 -1.2195 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8992 3.4148 0.0017 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.6967 -3.9246 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4702 -2.9161 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4337 -4.2820 -0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0205 -4.1245 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 -2.6442 -0.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5524 0.6452 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5049 -0.8506 0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 2.2592 2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 2.8486 3.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0923 3.6058 5.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0688 5.0648 5.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0250 5.7961 3.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9808 5.7682 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 5.0338 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 2.6731 -1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9962 3.6379 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 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 32 1 0 0 0 0 7 33 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 26 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 34 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 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC01473684 $$$$ ZINC01479111 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -4.3346 -4.8386 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 -3.4215 0.0255 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8123 -2.8914 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -2.5765 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -3.0813 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0269 -2.2497 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -0.8986 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 -0.3962 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5291 -1.2319 0.3410 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 1.2635 -0.3718 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0237 0.6641 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 1.7591 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 1.3734 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 2.2053 0.0197 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6612 2.5852 1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 3.4576 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 3.8894 2.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9131 3.4900 3.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 3.9148 4.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6211 4.7419 4.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1549 5.1565 3.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5778 4.7339 2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1105 5.1294 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5448 4.7150 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 3.8874 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 3.4971 -1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9005 3.4145 0.0022 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 -5.3058 0.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 -5.3345 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9395 -4.9298 -1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3102 -2.5428 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4094 -3.6765 0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7008 -2.0603 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 -4.1263 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -2.6424 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5496 0.6472 0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 -0.8430 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2221 2.2594 2.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0448 2.8488 3.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 3.6061 5.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0685 5.0656 5.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0240 5.7976 3.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9797 5.7697 1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9763 5.0351 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2616 2.6732 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9977 3.6371 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 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 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 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 37 1 0 0 0 0 9 38 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 28 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 39 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 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 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 45 1 0 0 0 0 26 27 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC01479111 $$$$ ZINC01491191 -OEChem-08230709463D 49 53 0 0 0 0 0 0 0999 V2000 4.2191 -3.6585 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8470 -4.9993 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6445 -5.2948 -0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 -4.2410 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 -4.2435 0.2625 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1890 -2.9863 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1824 -2.1371 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1871 -2.9452 -0.5056 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3936 -2.6646 -1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 -0.6668 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3602 0.0639 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 1.4420 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1017 2.0314 0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0159 1.3191 0.0093 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 -1.2339 1.9764 0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2759 3.4408 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2108 3.9633 1.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1552 5.1919 1.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 4.7375 0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 3.9331 -0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 -2.5697 1.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1509 -1.4271 1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3489 -1.0409 2.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -1.7921 2.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4411 -2.9310 1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 -3.3224 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 -1.4131 2.7734 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 -6.5885 -0.5350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1694 -3.4202 -1.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5080 -5.7932 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6901 -1.6360 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3152 -0.4404 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1921 2.0346 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0597 1.4675 0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4437 3.8412 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 3.2046 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1935 4.2624 1.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6516 6.0664 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 5.3979 2.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8265 5.6017 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0103 4.1038 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 4.5731 -1.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2270 3.0825 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2587 -0.8435 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 -0.1537 3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 -3.5134 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 -4.2107 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 -6.9635 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 1 0 0 0 0 3 4 1 0 0 0 0 3 29 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 22 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 32 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 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 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 35 1 0 0 0 0 17 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 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 47 1 0 0 0 0 27 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC01491191 $$$$ ZINC01509860 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -10.5649 6.2089 1.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2042 5.7886 1.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2552 6.6227 0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 6.2757 1.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9435 7.1326 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3230 8.3386 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6640 8.6753 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6286 7.8204 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0351 9.8474 -0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4344 10.1340 -0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 6.7666 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1845 5.7178 1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5750 7.5957 0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 7.2011 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 8.1476 0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0996 7.7664 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 6.4355 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 5.4776 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 5.8685 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2103 4.0581 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 3.5048 -0.4085 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 2.1833 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 1.4664 -0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 0.1220 -0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 -0.5993 -1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 0.0625 -0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0222 1.4204 -0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2906 2.6560 -0.6094 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 6.0618 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6998 7.1546 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8153 6.3388 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2176 5.4539 1.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6271 5.3430 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5725 9.0066 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6731 8.0877 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5924 11.0965 -1.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9468 9.3539 -1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8312 10.1702 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 8.4659 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4868 9.1853 0.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 8.5066 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 5.1338 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3148 1.9939 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -0.3979 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2383 -1.6668 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 -0.4839 -1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1535 6.0857 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 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 33 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 34 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 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 39 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 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 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 42 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 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC01509860 $$$$ ZINC01510144 -OEChem-08230709463D 41 43 0 0 0 0 0 0 0999 V2000 -1.4275 7.6493 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5792 6.1271 0.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 5.5200 0.2333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2424 4.1619 0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 3.5087 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0296 2.1305 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 1.3936 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3817 2.0526 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 3.4309 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 -0.0887 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 -0.8161 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6092 -2.4796 0.0694 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1227 -2.0379 0.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 -0.7194 0.0783 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2394 -2.8623 0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0880 -4.2013 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -4.6872 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2767 -5.0789 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 -4.9615 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3687 -5.7872 0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5041 -6.7229 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 -6.8409 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4195 -6.0248 -1.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 -6.1517 -2.1036 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4455 -7.0531 -2.9201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4605 -5.3547 -2.1482 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.8677 7.9415 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 7.9783 -0.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4140 8.1123 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1391 5.8348 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1139 5.7980 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8984 4.0802 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 1.6229 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3002 1.4846 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 3.9420 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2893 -0.4792 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1285 -2.4746 0.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1621 -4.2286 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -5.7002 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3731 -7.3637 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6435 -7.5732 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 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 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 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 34 1 0 0 0 0 9 35 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 36 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 37 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 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 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 M CHG 2 24 1 26 -1 M END > ZINC01510144 $$$$ ZINC01517007 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 1.2222 5.8621 0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0530 5.2173 0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 3.8579 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1353 3.1732 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 1.7868 0.0005 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 -1.2095 1.7498 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2912 3.1597 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 3.6739 0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6140 2.9190 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9208 1.2718 0.0227 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9463 3.3017 0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9162 2.3659 0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6234 1.1891 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3646 2.7819 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2397 1.5549 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7258 1.0644 -1.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5363 -0.0688 -1.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8651 -0.7185 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3818 -0.2419 1.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5532 0.9080 1.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0733 1.3871 2.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4028 0.7381 3.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2140 -0.3951 3.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7002 -0.8856 2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 1.0750 -0.0163 N 0 3 0 0 0 0 0 0 0 0 0 0 2.4980 -0.1427 -0.0236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5124 1.7070 -0.0229 O 0 5 0 0 0 0 0 0 0 0 0 0 1.0829 6.9431 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7868 5.5621 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7698 5.5729 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0624 3.7271 0.0024 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 -5.1805 4.2429 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5679 3.3708 0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5761 3.3813 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4799 1.5611 -2.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9088 -0.4374 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4940 -1.5959 -0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4431 2.2636 2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0298 1.1064 4.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4602 -0.8916 4.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3270 -1.7650 2.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 6 7 2 0 0 0 0 6 33 1 0 0 0 0 7 11 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 10 11 1 0 0 0 0 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 34 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 35 1 0 0 0 0 15 36 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 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 39 1 0 0 0 0 20 25 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 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC01517007 $$$$ ZINC01518111 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 8.6109 2.2144 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5605 3.4618 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3618 4.1375 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1967 3.5598 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2561 2.3027 0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4607 1.6360 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9091 4.2773 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8819 5.4897 0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6529 3.5200 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4231 4.1787 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 3.4731 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 2.0998 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 1.4401 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6962 2.1461 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0402 1.3421 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0297 1.9162 -0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0821 0.0163 -0.9965 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0973 -0.6948 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -0.2591 -1.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -1.0659 -1.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0849 -2.3731 -1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3139 -2.3904 -1.4914 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0348 -3.4965 -1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 -3.0302 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 -1.6485 -2.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8304 -0.5988 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5524 1.6899 0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4618 3.9071 -0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3239 5.1111 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3601 1.8521 1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5074 0.6622 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3893 5.2412 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 3.9824 -0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 0.3770 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6470 1.6366 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 -0.4412 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 -3.7664 -2.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -4.3575 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 -2.9686 -0.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 -3.7362 -1.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7478 -1.3875 -1.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4488 -1.6732 -3.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -0.4811 -0.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 0.3531 -1.8387 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 27 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 3 29 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 30 1 0 0 0 0 6 31 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 32 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 15 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 35 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 36 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 26 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 37 1 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC01518111 $$$$ ZINC01694167 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 3.5438 11.3744 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3392 12.1372 -0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1687 11.4458 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 10.0620 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 9.3560 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 10.0338 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2334 11.4276 -0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 12.1287 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 13.4853 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3291 14.1200 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 9.2808 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4720 7.9861 -0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6764 7.2705 -0.1299 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 5.9261 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1328 5.0516 -0.0279 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4869 5.2701 0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4660 3.8750 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3235 3.1704 0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 1.7790 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 1.0757 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5766 1.7557 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 3.1723 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6981 3.8500 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1457 3.1394 -2.4399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 1.7461 -2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6877 1.0559 -1.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 10.8092 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 10.6857 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 12.0465 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 9.5367 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 8.2791 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1727 11.9558 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1943 15.1993 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 13.7606 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 13.8841 0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 9.8064 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5214 7.7426 -0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6565 5.7679 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0076 3.7044 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 1.2481 1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4641 -0.0040 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6913 4.9296 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 3.6633 -3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 1.2060 -3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6732 -0.0240 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 5 6 1 0 0 0 0 5 31 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 32 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 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 1 0 0 0 0 13 37 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 38 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 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 26 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 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC01694167 $$$$ ZINC01774000 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 0.0500 1.3173 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6700 1.7483 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 0.9568 1.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3326 1.3463 2.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9918 2.5396 3.5118 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9863 3.3351 2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3283 2.9373 1.8314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6616 2.9406 4.6753 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9712 3.2561 4.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5744 3.1956 3.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6331 3.6614 5.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9865 4.0009 5.8023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5706 4.5448 6.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9137 4.7688 6.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4840 5.2999 8.0978 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8613 5.5296 8.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6497 5.2217 7.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0118 5.4451 7.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5897 5.9850 8.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8072 6.2976 9.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4453 6.0719 9.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 3.7093 7.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3450 4.0480 8.0992 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5381 3.3720 6.9851 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 2.9994 5.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2707 2.5652 5.8626 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 0.7169 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 2.1981 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6226 0.7252 -0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 0.0308 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 0.7255 3.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7188 4.2636 3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 3.5558 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5815 3.8421 4.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9583 4.7888 7.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5260 4.5249 6.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9341 5.5190 8.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1984 4.8046 6.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6258 5.2022 6.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6544 6.1632 8.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2618 6.7190 10.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8347 6.3169 10.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0252 2.7595 7.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 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 32 1 0 0 0 0 7 33 1 0 0 0 0 8 25 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 22 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 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 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 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 25 26 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC01774000 $$$$ ZINC01777584 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -0.6496 -6.3391 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7241 -4.8482 -0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9337 -4.2545 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0051 -2.8891 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 -2.1101 -0.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 -2.7094 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4170 -4.0771 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7848 -1.7414 -1.0762 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9323 -0.7264 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0281 -0.0946 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -0.7347 0.8089 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 1.3789 0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0244 2.1143 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 3.4849 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 4.1410 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9641 3.4040 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9920 2.0329 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0923 5.6108 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8198 6.1881 1.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 6.3861 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3422 6.5696 -0.9228 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2648 6.9297 1.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 6.8066 2.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0607 7.3222 3.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1821 7.9506 2.9073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3504 8.0713 1.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4007 7.5661 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3229 -2.2444 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 -6.8276 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -6.7000 -1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1438 -6.5681 -1.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 -4.8600 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3600 -4.5438 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 -0.2216 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 1.6077 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 4.0530 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7338 3.9096 1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 1.4635 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2328 6.3127 2.9748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9367 7.2316 4.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 8.3491 3.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2279 8.5629 1.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5334 7.6610 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 -1.9602 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 -2.9500 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1451 -1.3567 0.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 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 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 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 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 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 37 1 0 0 0 0 17 38 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 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 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC01777584 $$$$ ZINC01791470 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -0.5722 1.8932 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 1.5155 0.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 2.0254 2.0548 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2988 1.7758 3.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8665 1.0560 3.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3048 0.8031 4.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5842 1.2659 5.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 1.9840 5.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0264 2.2494 4.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2721 3.0257 4.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9860 3.4904 5.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3323 4.3193 4.4365 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8096 3.9643 2.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7003 3.2799 2.9753 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4078 4.3193 1.5629 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5502 5.0344 1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0568 5.3686 2.6176 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1871 5.4123 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5423 5.1470 -0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1422 5.5023 -2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3801 6.1209 -2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0244 6.3868 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4383 6.0309 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1444 6.3156 1.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3481 7.0493 -0.9224 N 0 3 0 0 0 0 0 0 0 0 0 0 -9.9249 7.2476 -1.9766 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8604 7.3960 0.1268 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.6353 2.9785 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0363 1.5042 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 1.4659 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1305 0.4302 1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0686 1.9428 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4330 0.6919 2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2136 0.2413 4.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 1.0644 6.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 2.3431 6.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7906 3.3862 6.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0036 4.0527 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5759 4.6649 -0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6446 5.2976 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8455 6.3971 -3.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8712 7.3105 1.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2224 6.2680 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8503 5.5743 2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 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 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 35 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 10 14 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 37 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 38 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 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01791470 $$$$ ZINC01912835 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 4.6767 1.5322 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 2.1940 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 1.4195 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 1.8718 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 1.1647 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.0027 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -0.4548 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.2575 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -0.3569 -1.8429 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.7207 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -2.1018 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -2.8318 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -2.2191 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 -2.9898 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -4.3754 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -5.0043 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 -4.2430 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -4.8183 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -4.0365 -0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -2.7618 -0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -6.3115 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -6.9243 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -6.9828 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -7.5404 2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8594 -8.0438 3.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 -8.5454 4.5519 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9886 -7.9727 2.7091 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8424 -8.3357 3.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9810 -7.4137 1.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 1.5243 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8602 0.5085 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 2.0924 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.2019 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 3.2177 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 2.7794 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 1.5189 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -1.3642 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -0.2522 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -1.1457 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 -2.5182 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 -4.9610 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -6.0795 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -6.7262 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -6.5335 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2735 -6.5909 1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2545 -7.5942 3.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 -7.3622 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 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 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 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 37 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 20 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 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 18 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 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 29 2 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 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 29 47 1 0 0 0 0 M END > ZINC01912835 $$$$ ZINC01912835 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 4.6767 1.5322 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 2.1940 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 1.4195 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 1.8718 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 1.1647 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.0027 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -0.4548 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.2575 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -0.3569 -1.8429 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.7207 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -2.1018 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -2.8318 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -2.2191 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 -2.9898 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -4.3754 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -5.0043 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 -4.2430 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -4.8183 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -4.0365 -0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -2.7618 -0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -6.3115 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -6.9243 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -6.9828 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -7.5404 2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -8.0538 3.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -8.5602 4.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -7.9826 2.7047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -8.5304 4.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 -7.4186 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 1.5243 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8602 0.5085 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 2.0924 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.2019 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 3.2177 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 2.7794 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 1.5189 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -1.3642 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -0.2522 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -1.1457 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 -2.5182 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 -4.9610 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -6.0795 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -6.7262 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -6.5335 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -6.5906 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 -7.5946 3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 -7.3639 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 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 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 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 37 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 20 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 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 18 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 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 45 1 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC01912835 $$$$ ZINC01912835 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 4.6767 1.5322 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6674 2.1940 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 1.4195 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 1.8718 0.7029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 1.1647 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.0027 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0678 -0.4548 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2520 0.2575 -0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 -0.3569 -1.8429 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 -0.7207 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 -2.1018 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3875 -2.8318 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6448 -2.2191 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7655 -2.9898 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6770 -4.3754 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 -5.0043 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 -4.2430 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0116 -4.8183 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0386 -4.0365 -0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0356 -2.7618 -0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8439 -6.3115 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8358 -6.9243 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3566 -6.9828 1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -7.5404 2.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8571 -8.0538 3.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8797 -8.5602 4.5453 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9864 -7.9826 2.7047 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0369 -8.5304 4.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9799 -7.4186 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2773 1.5243 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8602 0.5085 0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6115 2.0924 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0668 2.2019 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 3.2177 0.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 2.7794 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 1.5189 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9737 -1.3642 -1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0417 -0.2522 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 -1.1457 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 -2.5182 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 -4.9610 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 -6.0795 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6701 -6.7262 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -6.5335 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2734 -6.5906 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2546 -7.5946 3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8973 -7.3639 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 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 35 1 0 0 0 0 5 6 1 0 0 0 0 5 36 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 37 1 0 0 0 0 8 9 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 20 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 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 18 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 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 29 1 0 0 0 0 23 45 1 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 25 26 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 29 47 1 0 0 0 0 M END > ZINC01912835 $$$$ ZINC02091536 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -5.6918 0.4448 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 1.8409 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8134 2.9886 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 4.0378 0.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6875 3.6262 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 2.2164 0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5157 1.4992 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3024 2.1876 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 1.4618 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1209 2.1836 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 3.5935 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1035 4.2283 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 4.2534 0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 3.5977 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 4.3034 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4540 1.4811 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 1.2517 -1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 0.5492 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7713 0.2604 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 0.2418 -2.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0906 -0.3254 -2.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4758 -1.2031 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7370 -1.7657 -1.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6205 -1.4471 -2.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2429 -0.5693 -3.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9802 -0.0071 -3.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 1.0956 -4.9395 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0037 -0.0448 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8375 0.1144 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9996 -0.2300 0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6485 0.4400 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8909 3.0617 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 0.4193 0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 5.3833 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1950 2.0961 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3652 0.5214 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 0.6367 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 2.2114 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3457 0.4136 -3.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7883 -1.4489 -0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0352 -2.4518 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6077 -1.8849 -2.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9353 -0.3223 -4.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0212 -0.4146 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 -0.4238 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 -0.3856 -0.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 4 5 1 0 0 0 0 5 15 2 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 7 33 1 0 0 0 0 8 14 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 16 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 15 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 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 39 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 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 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 43 1 0 0 0 0 26 27 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC02091536 $$$$ ZINC02092107 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -5.6925 0.4388 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1258 1.8352 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 2.9827 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9741 4.0321 0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 3.6211 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 2.2113 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5168 1.4946 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3039 2.1835 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 1.4583 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 2.1805 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0622 3.5904 0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 4.2257 0.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1061 4.2499 0.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 3.5937 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4794 4.2988 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4529 1.4786 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8915 1.2502 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2249 0.5483 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 0.2592 -0.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8110 0.2418 -2.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0912 -0.3257 -2.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4763 -1.2031 -1.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7377 -1.7659 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6216 -1.4478 -2.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2448 -0.5700 -3.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9814 -0.0072 -3.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6132 0.8509 -4.6621 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -0.0483 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8379 0.1090 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0001 -0.2359 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6494 0.4334 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8927 3.0552 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5310 0.4147 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 5.3787 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1935 2.0937 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3643 0.5186 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1509 0.6352 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9801 2.2102 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3460 0.4143 -3.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7887 -1.4491 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0358 -2.4517 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6087 -1.8858 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9375 -0.3233 -4.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -0.4187 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8833 -0.4274 -0.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8962 -0.3885 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 4 5 1 0 0 0 0 5 15 2 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 7 33 1 0 0 0 0 8 14 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 16 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 15 1 0 0 0 0 15 34 1 0 0 0 0 16 17 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 1 0 0 0 0 17 38 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 39 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 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 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 43 1 0 0 0 0 26 27 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC02092107 $$$$ ZINC02194141 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 2.9603 8.0384 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4990 7.5850 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4420 6.1614 -0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 5.5924 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 6.3865 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 5.8064 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3097 4.4337 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1858 3.6339 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 4.2092 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2169 3.4015 0.0083 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1031 2.0390 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 1.3254 -0.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0529 0.0127 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9469 -0.6349 -0.7475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 -0.6367 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6864 -1.9572 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -2.3671 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 -1.5472 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2281 -2.2933 0.5669 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 -1.9337 0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9446 -3.6355 0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5819 -3.7467 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0138 -5.0001 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7954 -6.1301 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -6.0223 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7167 -4.7877 0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3703 0.7984 0.1077 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 7.5876 -1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0038 9.1243 -0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4382 7.7263 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 7.8972 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9794 8.0358 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 7.4589 -0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 6.4271 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2921 3.9852 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2903 2.5617 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0873 3.8053 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 -2.7018 -0.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 -0.4694 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 -5.0865 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 -7.1040 -0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 -6.9143 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7659 -4.7149 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 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 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 35 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 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 27 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 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 38 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 39 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 40 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 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC02194141 $$$$ ZINC02205728 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 5.2622 5.9806 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5668 4.6513 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2759 3.5039 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6158 2.2639 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2440 1.2233 -0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 2.2368 0.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5826 3.3957 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2227 4.6060 0.0844 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7003 5.4559 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3217 3.0776 0.4278 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 1.7482 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3702 1.1933 0.2968 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 1.0601 0.6941 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 1.8010 0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3822 0.8296 1.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 0.5239 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2646 -0.3704 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -0.9522 1.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6236 -0.6434 2.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 0.2481 2.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 0.6370 3.6453 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7616 3.5489 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0272 3.4398 -1.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1097 2.1959 -2.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 2.0959 -3.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5150 3.2395 -4.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4382 4.4832 -4.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1941 4.5833 -2.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 6.2352 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 6.7494 0.2313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2583 5.9186 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 0.0904 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1609 2.4456 1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4449 2.4103 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0740 0.9812 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9222 -0.6115 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2774 -1.6480 1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 -1.0974 3.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1639 4.4908 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2418 2.7185 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9838 1.3024 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4090 1.1242 -4.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7053 3.1613 -5.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5685 5.3766 -4.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1341 5.5550 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 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 15 1 0 0 0 0 14 33 1 0 0 0 0 14 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 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 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 38 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 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 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC02205728 $$$$ ZINC02220070 -OEChem-08230709463D 47 50 0 1 0 0 0 0 0999 V2000 5.0429 -2.4079 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6065 -1.8809 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 -0.4531 0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 0.1784 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 -0.5602 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 0.0833 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 1.4636 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 2.2065 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 1.5677 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5056 2.2970 0.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 -0.7216 0.0206 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5333 -0.8704 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0283 -2.0278 0.6521 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9963 -2.1027 2.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2641 -3.0742 2.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -3.1259 4.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 -2.2159 4.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 -1.2396 4.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7459 -1.1674 2.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5061 -0.1409 2.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3004 0.5698 2.6265 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3141 0.0033 0.7145 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 0.8607 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 2.2011 0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0614 3.0466 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7969 2.5567 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7092 1.2202 -1.7957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8870 0.3717 -1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8309 3.6208 -2.3488 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5808 -2.0167 -0.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5404 -2.0853 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 -3.4970 0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -2.2721 0.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -2.2035 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2900 -1.6386 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9928 1.9629 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0808 3.2846 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8578 2.5417 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9072 -2.8239 0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -3.7877 2.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2872 -3.8818 4.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 -2.2720 5.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3557 -0.5355 4.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 2.5830 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 4.0900 -0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2844 0.8404 -2.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 -0.6712 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 0 0 0 0 2 34 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 35 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 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 22 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 13 39 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 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 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 23 28 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 45 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 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC02220070 $$$$ ZINC02223560 -OEChem-08230709463D 41 43 0 0 0 0 0 0 0999 V2000 -0.2440 -3.0834 1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -2.2467 1.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1745 -3.1157 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 -1.0688 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 -0.1470 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -0.4066 1.4585 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 -1.1584 1.7661 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 3.1462 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1547 3.9448 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4170 3.3751 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5515 1.9845 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 1.1822 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8837 1.7227 -0.0423 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 2.8518 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 3.8773 -0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0088 2.9813 -0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8122 1.8444 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1843 1.9695 -0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7696 3.2231 -0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9742 4.3566 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6004 4.2401 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7772 6.0602 -0.4565 Br 0 0 0 0 0 0 0 0 0 0 0 0 -11.1226 3.3415 -0.1728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 -3.9225 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1389 -2.4643 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -3.4594 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -1.8707 2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0026 -2.5196 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9896 -3.9548 2.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4263 -3.4917 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3421 -1.4412 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0606 -0.5240 1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7870 1.2148 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 3.5935 -0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0498 5.0141 -0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5053 0.1115 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3583 0.8687 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8058 1.0911 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9827 5.1212 -0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5189 3.2862 -1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 1 27 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 3 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 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 34 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 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 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 37 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 17 22 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 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 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02223560 $$$$ ZINC02225094 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -2.6506 6.0703 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 6.2125 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 6.0732 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 6.2024 -2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 6.0739 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 6.4676 -3.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 6.6116 -3.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 6.4856 -3.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 6.5947 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 6.8629 -5.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 6.8856 -5.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 6.6491 -4.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 7.1218 -6.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 7.3734 -7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 7.5970 -9.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 6.5256 -10.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 6.7302 -11.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8637 8.0062 -11.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 9.0782 -10.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 8.8736 -9.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0876 10.8239 -11.2022 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 5.7756 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 7.0651 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 7.6965 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 8.8796 2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 9.4312 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 8.8025 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 7.6167 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 7.0225 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 5.7774 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 5.3080 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 7.1197 -7.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 6.5136 -8.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 8.2586 -7.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4037 5.5286 -9.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7160 5.8931 -11.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 8.1660 -12.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 9.7111 -8.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 5.1340 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 5.2693 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 7.2658 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 9.3731 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 10.3556 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 9.2357 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 7.1235 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 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 15 1 0 0 0 0 14 33 1 0 0 0 0 14 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 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 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 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 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 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC02225094 $$$$ ZINC02305199 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 11.5165 -0.2283 2.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6183 -0.7083 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -0.1530 1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 -0.7347 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.1490 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 0.6547 1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 -0.5182 -0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 0.1009 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -0.6536 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.0413 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -0.6627 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 0.0165 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 1.3934 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 2.1010 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4348 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 2.1284 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 1.5476 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 1.5012 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 2.1551 -0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -0.9312 0.5927 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -2.1191 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2228 -2.9763 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 -4.3421 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -4.8627 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -4.0184 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 -2.6508 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4917 -0.6972 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6181 0.8531 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1249 -0.4748 3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3599 0.9301 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -0.3979 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 -1.8177 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8709 -0.4898 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -1.2135 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -1.7338 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 1.9143 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 3.1716 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -2.5711 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -5.0065 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 -5.9327 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -4.4310 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -1.9928 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 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 34 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 20 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 37 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 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 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 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 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC02305199 $$$$ ZINC02305199 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 11.5165 -0.2283 2.7754 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6183 -0.7083 1.7730 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3042 -0.1530 1.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4333 -0.7347 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0476 -0.1490 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 0.6547 1.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 -0.5182 -0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 0.1009 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7044 -0.6536 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 0.0413 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -0.6627 0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0166 0.0165 0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0103 1.3934 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 2.1010 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4348 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5590 2.1284 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5568 1.5476 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7470 1.5012 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7627 2.1551 -0.3825 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6004 -0.9312 0.5927 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.7824 -2.1191 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2228 -2.9763 -0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3033 -4.3421 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9272 -4.8627 0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4797 -4.0184 1.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 -2.6508 1.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4917 -0.6972 2.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6181 0.8531 2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1249 -0.4748 3.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3599 0.9301 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8667 -0.3979 2.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3776 -1.8177 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8709 -0.4898 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 -1.2135 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2328 -1.7338 0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9564 1.9143 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 3.1716 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 -2.5711 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8744 -5.0065 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 -5.9327 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9656 -4.4310 2.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8423 -1.9928 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 4 33 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 34 1 0 0 0 0 8 18 2 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 20 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 37 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 19 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 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 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 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC02305199 $$$$ ZINC02323703 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -1.7038 7.0718 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8999 5.8037 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4483 5.8455 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 4.6527 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4078 4.6778 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 3.4881 0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 3.4537 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 4.6145 0.1307 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5294 4.5861 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1584 2.2004 0.4469 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0706 1.4251 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9977 2.1684 0.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 0.0462 0.6897 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -0.6674 0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0613 -2.1365 1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -2.6422 2.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6043 -3.9921 2.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5563 -4.8342 1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 -4.3295 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 -2.9814 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2819 -2.3497 -1.6218 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -1.8188 3.4103 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 7.1577 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3790 7.3498 -1.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4972 6.8060 -2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7031 6.9782 -3.8464 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 7.7027 -4.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6806 8.2513 -3.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4720 8.0747 -2.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8829 7.2825 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6576 6.9513 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1523 7.8988 0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 -0.4415 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 -0.2756 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9646 -0.5274 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4444 -4.3871 3.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -5.8872 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -4.9884 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5370 7.9726 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1111 7.1528 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 6.2434 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5747 6.5498 -4.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9587 7.8404 -5.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 8.8177 -4.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3994 8.5034 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 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 23 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 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 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 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 22 1 0 0 0 0 17 18 1 0 0 0 0 17 36 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 38 1 0 0 0 0 20 21 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 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 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > ZINC02323703 $$$$ ZINC02324207 -OEChem-08230709463D 48 52 0 1 0 0 0 0 0999 V2000 -1.5271 2.3901 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5221 3.3040 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 2.8690 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0729 1.5212 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0685 0.6077 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 1.0422 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 1.0476 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3373 1.5077 1.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 2.8517 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 3.2743 2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8921 2.3517 3.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 1.0071 3.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 0.5851 2.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 1.7354 -1.5587 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1584 0.9973 -2.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 0.1309 -2.6050 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 -0.2143 -3.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 0.4304 -4.7351 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 1.2117 -4.1052 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 0.3012 -6.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -0.2519 -6.3537 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0574 0.4733 -6.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -0.7373 -7.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8663 0.0295 -8.6478 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 -2.1992 -8.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -3.0200 -7.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9736 -2.5843 -5.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -1.3767 -5.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4256 -1.0787 -4.0104 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 2.7296 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7524 4.3575 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 3.5827 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2995 -0.4454 0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0162 0.3286 0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5056 -0.0411 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2307 3.5720 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6068 4.3248 2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 2.6814 4.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 0.2863 3.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6222 -0.4654 1.9147 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 1.2789 -6.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7483 -0.3820 -6.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5487 -2.3820 -9.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7311 -2.4482 -7.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2549 -2.8598 -7.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 -4.0780 -7.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1062 -3.3153 -4.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9852 -1.4472 -3.3090 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 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 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 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 14 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 36 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 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 14 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 17 29 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 20 21 1 0 0 0 0 20 41 1 0 0 0 0 20 42 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 2 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 29 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC02324207 $$$$ ZINC02328193 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -2.6506 6.0703 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 6.2125 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 6.0732 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 6.2024 -2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 6.0739 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 6.4676 -3.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 6.6116 -3.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 6.4856 -3.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 6.5947 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 6.8629 -5.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 6.8856 -5.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 6.6491 -4.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 7.1218 -6.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 7.3734 -7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 7.5970 -9.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7207 6.5256 -10.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 6.7300 -11.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 8.0059 -11.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 9.0782 -10.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 8.8736 -9.5838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0418 10.6808 -11.1644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 5.7756 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 7.0651 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 7.6965 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 8.8796 2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 9.4312 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 8.8025 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 7.6167 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 7.0225 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 5.7774 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 5.3080 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 7.1197 -7.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 6.5136 -8.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 8.2586 -7.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 5.5286 -9.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 5.8928 -11.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4393 8.1655 -12.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 9.7110 -8.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 5.1340 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 5.2693 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 7.2658 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 9.3731 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 10.3556 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 9.2357 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 7.1235 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 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 15 1 0 0 0 0 14 33 1 0 0 0 0 14 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 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 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 21 1 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 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 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC02328193 $$$$ ZINC02351127 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 -4.3288 -0.0082 7.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 1.2991 6.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6656 1.7292 6.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0213 2.3867 7.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5025 1.0918 5.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7867 0.6976 4.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1334 0.5061 3.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 0.7109 2.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8896 1.1030 2.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5577 1.2961 4.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5495 0.5077 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6140 -0.1160 0.6772 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6175 -0.1071 -0.6077 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5580 0.5276 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8371 0.9369 0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6304 1.6488 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 1.0103 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 1.7589 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 1.1713 1.7825 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 3.1671 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0404 3.8547 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 3.1606 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4178 3.8352 0.0461 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1424 0.7980 -2.7497 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6945 -0.7830 6.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0601 0.1417 8.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 -0.3147 7.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5247 2.6606 6.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 1.8792 7.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0314 0.9544 6.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0652 2.0802 7.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7526 2.5366 8.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 3.3180 6.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5194 0.5398 5.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1360 0.1980 3.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 1.2585 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 1.6031 4.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4901 -0.0697 0.0134 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 2.1130 1.2538 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0901 3.7129 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0424 4.9346 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 4.0354 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3790 -0.3603 -3.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 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 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 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 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 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 37 1 0 0 0 0 10 38 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 25 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 39 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 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC02351127 $$$$ ZINC02352695 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 -4.3262 -0.0149 7.4183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1303 1.2928 6.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6655 1.7249 6.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0220 2.3790 7.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 1.0852 5.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7853 0.6893 4.8716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1320 0.4980 3.5501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 0.7043 2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8891 1.0981 2.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5572 1.2910 4.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5483 0.5007 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6120 -0.1244 0.6774 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6156 -0.1154 -0.6075 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5569 0.5206 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8366 0.9311 0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 1.6449 0.0282 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 1.0083 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 1.7592 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 1.1705 1.7819 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 3.1710 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 3.8544 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2445 3.1566 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3216 3.8630 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1412 0.7905 -2.7497 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6909 -0.7888 6.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 0.1352 8.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3697 -0.3228 7.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 2.6565 6.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3969 1.8750 7.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0302 0.9510 6.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0655 2.0712 7.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 2.5292 8.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8824 3.3107 6.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5176 0.5301 5.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1344 0.1889 3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1500 1.2554 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5568 1.5996 4.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4882 -0.0717 0.0135 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 2.1130 1.2547 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0654 4.9344 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1842 3.6888 0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 4.0681 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3767 -0.3671 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 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 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 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 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 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 37 1 0 0 0 0 10 38 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 25 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 39 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 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 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 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC02352695 $$$$ ZINC02353293 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 -0.2860 7.4591 -7.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2847 6.6032 -6.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 5.1294 -6.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 6.7983 -7.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2775 7.0195 -5.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6060 8.3186 -4.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 8.7061 -3.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 7.7844 -2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9286 6.4768 -2.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9419 6.1010 -4.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2575 8.1926 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2736 9.4232 -0.5845 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 9.4141 0.7004 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2426 8.1766 1.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2333 7.3541 0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 5.9533 0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0759 5.3233 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0515 3.8486 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 3.1273 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 1.7482 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 1.1818 1.7835 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1672 3.1681 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 1.1170 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2275 7.6715 2.8323 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7131 7.3201 -6.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 7.1580 -8.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5684 8.5090 -7.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 4.5197 -6.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8935 4.8283 -7.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1108 4.9904 -6.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 7.8482 -7.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 6.4972 -8.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3985 6.1885 -6.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8666 9.0306 -5.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8584 9.7204 -3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 5.7600 -2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 5.0887 -4.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8503 5.8788 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 3.6492 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1466 1.1917 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 2.0957 3.7197 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7004 0.9288 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1629 7.6243 3.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 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 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 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 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 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 37 1 0 0 0 0 10 38 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 25 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 39 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 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > ZINC02353293 $$$$ ZINC02365668 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 -2.6506 6.0703 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 6.2125 -1.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 6.0732 -1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9391 6.2024 -2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 6.0739 -1.6784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 6.4676 -3.4565 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4631 6.6116 -3.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5724 6.4856 -3.1828 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4861 6.5947 -3.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 6.8629 -5.2719 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9753 6.8856 -5.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6877 6.6491 -4.5110 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4912 7.1218 -6.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5846 7.3734 -7.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3890 7.5970 -9.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 8.8741 -9.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5326 9.0791 -10.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 8.0073 -11.5406 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 6.7301 -11.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7206 6.5256 -10.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7919 8.2648 -12.9856 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0354 5.7756 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 7.0651 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9263 7.6965 1.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 8.8796 2.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5138 9.4312 2.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5978 8.8025 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4208 7.6167 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8622 7.0225 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 5.7774 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4680 5.3080 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4507 7.1197 -7.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 6.5136 -8.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 8.2586 -7.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 9.7113 -8.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8497 10.0763 -10.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7176 5.8930 -11.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4035 5.5286 -9.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8333 5.1340 0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9277 5.2693 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9127 7.2658 1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5961 9.3731 2.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6526 10.3556 2.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5834 9.2357 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2683 7.1235 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 22 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 6 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 9 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 15 1 0 0 0 0 14 33 1 0 0 0 0 14 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 35 1 0 0 0 0 17 18 1 0 0 0 0 17 36 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 37 1 0 0 0 0 20 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 22 40 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 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 27 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > ZINC02365668 $$$$ ZINC02396553 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -0.4900 -6.6408 -7.8688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -5.4593 -7.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0081 -4.6891 -8.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -3.6043 -7.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 -3.2864 -6.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 -4.0579 -5.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3895 -5.1506 -6.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 -3.7390 -4.2792 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3575 -3.1893 -3.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 -2.7597 -2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4709 -2.2319 -1.8869 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5721 -2.1105 -2.6432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7496 -1.5558 -2.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8531 -1.4372 -2.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8317 -1.8600 -4.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7066 -2.4026 -4.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 -2.5400 -3.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 -3.0709 -4.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2427 -2.8903 -1.6172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2627 -2.3894 -0.0389 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 -2.9460 0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -2.6278 0.4794 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -0.6420 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3893 0.1960 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5650 1.5668 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8422 2.1007 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 1.2605 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 -0.1100 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0151 3.4406 -0.0759 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 -2.7680 -8.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1366 -7.5327 -7.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3290 -6.7920 -7.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -6.4523 -8.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9586 -4.9356 -9.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 -2.4386 -6.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1417 -5.7552 -5.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4334 -3.9018 -3.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7802 -1.2238 -1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7569 -1.0097 -2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7192 -1.7559 -4.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7038 -2.7257 -5.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -3.2751 -1.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6068 -0.2207 -0.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 2.2212 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9387 1.6758 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -0.7656 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5026 -3.1733 -9.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9665 -2.7841 -9.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5706 -1.7415 -8.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 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 30 1 0 0 0 0 5 6 2 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 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 19 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 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 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 22 2 0 0 0 0 20 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 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 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 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC02396553 $$$$ ZINC02405597 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 3.9655 2.6334 4.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0350 1.7583 2.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7940 0.6028 2.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 -0.1973 1.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 0.1558 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 1.3089 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3368 2.1087 1.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 1.7592 -0.7719 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 0.6080 -1.1771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8887 3.0016 -0.4953 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6413 2.0512 -1.9554 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5412 3.0969 -1.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5838 3.2591 -2.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4448 4.2483 -2.6378 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3333 5.1069 -1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2385 6.1697 -1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1042 7.0287 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0792 6.8687 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1838 5.8486 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2914 4.9443 -0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4176 3.9359 -0.8081 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6990 2.3710 -3.8187 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6419 2.6020 -4.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9531 3.9023 -5.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8887 4.1282 -6.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5080 3.0593 -6.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1951 1.7620 -6.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2643 1.5314 -5.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4191 3.2824 -7.7902 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -0.7163 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1358 2.3121 4.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 2.5516 4.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 3.6695 3.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 0.3272 3.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4571 -1.0981 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7414 3.0097 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6684 1.4908 -2.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0381 6.3058 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8021 7.8452 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9930 7.5625 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3936 5.7363 1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 1.5898 -3.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4669 4.7362 -4.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1343 5.1392 -6.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6795 0.9298 -6.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0208 0.5195 -5.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0034 -0.3287 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4985 -1.7341 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2747 -0.7167 -1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 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 35 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 6 8 1 0 0 0 0 7 36 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 37 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 22 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 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 22 42 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 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 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 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC02405597 $$$$ ZINC02411211 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 1.7536 3.5566 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5117 2.0692 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 1.5534 0.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0632 0.1600 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -0.6073 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2930 -0.0796 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4967 1.2316 -0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3532 -0.9204 -0.5240 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 -2.2941 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9593 -2.7677 -0.2821 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7344 -4.0881 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4668 -4.6253 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 -5.9765 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 -6.8355 -0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5994 -6.3463 -0.5759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8131 -4.9635 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0848 -4.3977 -0.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2017 -3.0769 -0.8126 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2507 -5.2583 -1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4893 -4.9901 -0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5707 -5.7995 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4318 -6.8680 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 -7.1361 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1171 -6.3377 -2.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -8.5509 -0.3206 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 2.4475 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 3.6402 0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2839 1.8833 0.7285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 3.8933 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 3.7846 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 4.0679 -0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9036 -0.2768 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2304 -0.5501 -0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 -3.9720 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 -6.3882 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4147 -7.0215 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6002 -4.1533 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5289 -5.5956 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2825 -7.4957 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1054 -7.9718 -2.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -6.5479 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4456 1.6440 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0143 2.6278 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3823 0.9915 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 26 1 0 0 0 0 4 5 1 0 0 0 0 4 32 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 8 33 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 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 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 36 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 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > ZINC02411211 $$$$ ZINC02422173 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 2.4990 -2.7742 -8.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -3.6094 -7.9079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0064 -4.6950 -8.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 -5.4636 -7.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -5.1532 -6.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -4.0608 -5.6361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 -3.2903 -6.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1970 -3.7410 -4.2774 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2848 -3.0371 -3.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 -2.6051 -2.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3111 -1.9313 -1.9511 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 -1.6619 -2.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4677 -0.9496 -2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 -0.6831 -3.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5180 -1.1078 -4.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -1.8011 -4.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3595 -2.0937 -4.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 -2.7746 -4.5672 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -2.8884 -1.6163 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2012 -2.3855 -0.0385 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4513 -2.7751 0.5136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 -2.7988 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 -0.6237 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0196 0.0556 -0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 1.4374 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 2.1416 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 1.4602 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 0.0784 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 3.4925 -0.0861 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -5.9952 -5.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -3.1802 -9.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9652 -2.7910 -9.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5695 -1.7475 -8.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9572 -4.9426 -9.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2625 -6.3102 -7.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4043 -2.4429 -6.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4812 -4.0111 -3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4829 -0.6139 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3694 -0.1352 -2.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3643 -0.8842 -5.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 -2.1241 -5.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4460 -3.3812 -1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 -0.4939 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 1.9678 -0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2939 2.0085 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 -0.4533 -0.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3598 -5.5945 -4.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4210 -7.0211 -5.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -5.9792 -4.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 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 35 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 6 8 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 37 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 19 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 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 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 22 2 0 0 0 0 20 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 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 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 45 1 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 M END > ZINC02422173 $$$$ ZINC02425339 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 1.3404 -2.7219 7.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -4.1141 7.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 -4.8045 5.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1286 -4.1071 4.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1098 -2.6919 4.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 -2.0134 5.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9884 -2.0165 3.5615 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8874 -2.6741 2.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 -4.0896 2.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0248 -4.7646 3.5367 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7869 -4.7694 1.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8014 -6.4253 1.1893 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6426 -6.8163 -0.1676 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9145 -6.8312 1.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 -6.9693 2.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8185 -7.1756 1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 -7.6032 2.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9057 -7.8245 3.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 -7.6179 4.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -7.1952 3.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6713 -7.8961 5.7881 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7619 -1.9757 1.2335 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7421 -0.5109 1.2415 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 1.4167 2.0553 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1567 1.5485 1.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1775 0.0187 1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4235 -2.1966 8.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4570 -4.6539 8.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -5.8844 5.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2052 -0.9338 5.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6991 -4.2751 0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8538 -7.0028 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8695 -7.7648 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 -8.1590 3.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -7.0380 3.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 -2.4572 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2319 -0.1594 2.1383 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 -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 1.9269 1.7038 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 3.1452 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 1.9000 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 1.9258 1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -0.3424 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -0.3328 0.3339 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 29 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 3 31 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 32 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 8 22 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 33 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 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 28 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > ZINC02425339 $$$$ ZINC02459116 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -3.7766 3.6340 7.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8807 2.5805 7.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 2.1606 5.9866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 2.8003 4.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 3.8649 4.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0616 4.2723 5.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8906 2.3538 3.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1638 2.9746 2.4013 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6010 2.6076 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 1.5667 1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4298 0.9261 2.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 1.3431 3.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -0.4166 2.5258 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 -0.8040 4.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 -1.9573 4.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -2.4672 3.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 -2.4638 5.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -1.8730 6.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0866 -2.3542 8.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9387 -3.4169 8.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6752 -4.0069 7.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5588 -3.5354 6.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5078 -5.0474 7.7986 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0547 -3.8829 9.8240 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 -0.7438 1.5881 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9493 3.1013 -1.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9770 3.3536 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 3.9591 8.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6622 2.0856 8.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 1.3375 6.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6674 4.3671 3.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7619 5.0943 5.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 -0.0040 4.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3711 -1.0751 4.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3101 -1.0433 6.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5183 -1.9010 9.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1286 -3.9914 5.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 -4.7810 8.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7490 -3.4506 10.3398 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 1.0110 1.4601 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1460 1.3773 -2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 1.0923 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 3.5769 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3126 3.5080 -2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 4.4212 0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 3.0152 -0.3350 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 29 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 3 31 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 32 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 9 28 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 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 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 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 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC02459116 $$$$ ZINC02466860 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -8.5532 -12.6092 2.3645 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1011 -12.2151 0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0292 -11.1274 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5771 -10.7334 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5213 -9.6621 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 -10.0141 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2164 -9.0347 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5828 -7.6950 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9249 -7.3450 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8896 -8.3292 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6032 -6.7009 -0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 -6.8787 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1511 -7.9376 -1.1489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4201 -5.7985 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 -5.7877 -1.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6294 -4.6463 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 -3.5565 -0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 -4.1709 0.1171 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -2.4201 -0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9219 -2.2444 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5733 -1.0146 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 -0.8327 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -1.8740 -1.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8243 -3.0470 -1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 -3.2440 -1.3181 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 -4.4294 -1.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 -5.3105 -2.1447 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7001 -12.9877 2.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9648 -11.7364 2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3168 -13.3840 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9542 -11.8366 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6895 -13.0879 0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1761 -11.5060 1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4408 -10.2547 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4302 -10.3549 -0.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 -11.6061 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 -11.0560 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 -9.3103 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2134 -6.3043 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9329 -8.0576 -0.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7835 -5.8834 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 -6.6596 -1.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 -0.2218 0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3460 0.1054 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4630 -1.7362 -1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 -3.8421 -2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 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 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 11 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 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 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 42 1 0 0 0 0 16 26 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 19 20 2 0 0 0 0 20 25 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 M END > ZINC02466860 $$$$ ZINC02625071 -OEChem-08230709463D 48 52 0 0 0 0 0 0 0999 V2000 0.5122 5.0418 2.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6628 4.7924 3.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0321 3.7075 4.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7509 2.8682 3.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 3.1165 2.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2646 4.2042 1.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6951 2.2703 1.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 1.9386 0.0734 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0851 3.1914 -0.5744 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1670 0.9546 -0.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3284 1.1751 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 1.9572 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 1.3732 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8307 -0.0139 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6717 -0.8015 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4253 -0.1979 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0876 -2.0854 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -2.0927 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8876 -0.8697 0.2549 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 -3.2230 0.4314 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 -3.1238 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1523 -2.0837 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5217 -1.9869 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3516 -2.9298 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8077 -3.9696 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4351 -4.0671 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9146 -4.8554 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1567 -4.4996 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8610 -3.0466 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5417 1.5057 4.5060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0066 5.8899 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2748 5.4463 4.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 3.5156 5.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3776 4.3972 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4997 1.8772 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 3.0305 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6059 1.9864 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4693 -0.8007 0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8062 -4.0875 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5089 -1.3495 -0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9486 -1.1755 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0103 -4.8791 1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0986 -4.6410 2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6551 -5.9057 1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2338 -5.1519 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0646 -4.5491 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2480 -2.8616 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2993 -2.3461 0.6927 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 31 1 0 0 0 0 2 3 2 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 33 1 0 0 0 0 4 5 2 0 0 0 0 4 30 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 1 0 0 0 0 7 35 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 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 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 38 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 39 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 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 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 27 1 0 0 0 0 26 42 1 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC02625071 $$$$ ZINC02657176 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 -5.8536 -3.9153 -0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2781 -4.3439 -0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6189 -5.6805 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9270 -6.0740 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8972 -5.1319 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5624 -3.7942 0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2492 -3.3954 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9068 -2.0428 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2772 -1.5472 1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9123 -2.1817 2.2246 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2899 -1.4923 3.2395 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0699 -0.1973 3.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7459 0.1190 1.4915 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 0.9198 4.2431 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 -0.1190 5.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2107 0.7246 6.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 0.1228 7.8746 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 0.9946 10.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 0.8361 8.8519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8494 0.3093 9.8882 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 2.2710 8.6101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 3.0934 9.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 4.4322 9.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6466 4.9650 8.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2589 4.1697 7.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4430 2.8096 7.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 1.9893 6.4824 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6201 -2.7684 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2787 -4.0324 0.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4158 -4.5335 -1.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8359 -2.8702 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8637 -6.4188 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1916 -7.1194 -0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9179 -5.4426 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1084 -1.4496 -0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2008 -0.9101 5.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7870 -0.5621 6.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 2.6844 10.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 5.0728 10.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 6.0167 7.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 4.5956 6.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0721 -2.4152 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3872 -3.2196 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1661 -1.9286 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 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 28 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 35 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 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 27 2 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 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 26 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 25 26 2 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > ZINC02657176 $$$$ ZINC02718812 -OEChem-08230709463D 41 43 0 0 0 0 0 0 0999 V2000 0.5120 -0.3871 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 1.0465 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 1.5433 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 1.3573 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7102 1.8065 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 2.4555 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 2.6455 3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 2.1890 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 2.9160 4.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 4.0625 5.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 4.4428 6.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 6.8124 8.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.5798 7.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 5.9611 8.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 6.3191 6.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 5.8811 5.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 4.7925 4.7499 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 7.5960 7.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 8.1758 6.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 7.8236 6.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 8.3506 5.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 9.2397 4.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 9.5963 4.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 9.0642 5.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 9.9072 3.5355 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -1.0287 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -0.7464 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -0.4074 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 1.6881 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 1.0668 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 0.8566 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 1.6571 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 3.1495 4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 2.3361 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 2.4235 5.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 8.3108 7.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 7.3854 8.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 7.1329 7.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 8.0719 5.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 10.2900 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 9.3422 4.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 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 31 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 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 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 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 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 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02718812 $$$$ ZINC02718812 -OEChem-08230709463D 41 43 0 0 0 0 0 0 0999 V2000 0.5120 -0.3871 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0315 1.0465 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 1.5433 1.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0506 1.3573 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7102 1.8065 2.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0033 2.4555 3.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6336 2.6455 3.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 2.1890 2.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6689 2.9160 4.6739 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 4.0625 5.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 4.4428 6.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 6.8124 8.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.5798 7.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 5.9611 8.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3722 6.3191 6.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8744 5.8811 5.2893 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2927 4.7925 4.7499 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 7.5960 7.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2211 8.1758 6.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5421 7.8236 6.3623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 8.3506 5.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 9.2397 4.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8797 9.5963 4.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 9.0642 5.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4444 9.9072 3.5355 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3450 -1.0287 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0309 -0.7464 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1925 -0.4074 1.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 1.6881 -0.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 1.0668 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6004 0.8566 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 1.6571 2.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0809 3.1495 4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0859 2.3361 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4274 2.4235 5.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 8.3108 7.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4487 7.3854 8.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8003 7.1329 7.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 8.0719 5.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6212 10.2900 3.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 9.3422 4.9937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 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 31 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 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 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 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 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 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > ZINC02718812 $$$$ ZINC02718815 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 6.6891 -3.2016 -2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -1.8124 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -1.3872 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 -0.1642 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 0.6096 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 1.8531 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 2.3284 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 1.5650 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 0.3141 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -0.4635 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 0.1425 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -0.6111 0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 0.0110 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 0.0143 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.6168 0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4191 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 2.0687 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.4549 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 2.1649 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 3.6391 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 4.4413 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 5.7925 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 6.3442 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 5.5419 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 4.1898 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 8.0423 -0.3924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 -3.9072 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 -3.1613 -3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5766 -3.5259 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -1.1068 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7827 -1.8527 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8188 0.2415 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9095 2.4550 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 3.3006 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 1.9407 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 -1.4314 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 1.8084 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.9946 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 4.0114 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 6.4183 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 5.9719 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 3.5634 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 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 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 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 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 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 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC02718815 $$$$ ZINC02718815 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 6.6891 -3.2016 -2.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9335 -1.8124 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7701 -1.3872 -1.4277 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8214 -0.1642 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9660 0.6096 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 1.8531 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9268 2.3284 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 1.5650 0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 0.3141 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 -0.4635 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3394 0.1425 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2275 -0.6111 0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 0.0110 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0318 0.0143 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9900 -0.6168 0.6188 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0012 1.4191 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1194 2.0687 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2446 1.4549 -0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 2.1649 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0567 3.6391 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7864 4.4413 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 5.7925 1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 6.3442 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8782 5.5419 -1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1053 4.1898 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 8.0423 -0.3924 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4769 -3.9072 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8399 -3.1613 -3.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5766 -3.5259 -3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 -1.1068 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7827 -1.8527 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8188 0.2415 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9095 2.4550 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 3.3006 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9281 1.9407 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6268 -1.4314 -0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9868 1.8084 -0.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7455 1.9946 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 4.0114 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 6.4183 1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9159 5.9719 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3205 3.5634 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 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 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 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 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 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 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > ZINC02718815 $$$$ ZINC02718971 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -0.9047 1.1107 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 1.0796 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -0.3532 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 1.5673 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 0.9036 1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 1.3446 2.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 2.4629 3.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 3.1306 3.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 2.6810 1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 2.9152 4.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 4.2555 4.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 4.6830 6.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 7.4411 7.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 6.0124 6.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 6.4429 7.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 6.8881 5.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 6.3921 4.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 5.1252 4.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 8.3781 5.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 9.0739 4.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 9.3358 4.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 9.9689 3.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 10.3505 2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 10.0931 2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 9.4549 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 11.1515 0.8961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 0.4648 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 2.1314 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 0.7579 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.7255 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -0.7061 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -0.3754 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 -0.9991 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 0.0368 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.8232 3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 4.0002 3.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 3.1996 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 2.2798 5.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 8.7116 5.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 8.6193 6.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 9.0419 5.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 10.1695 3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 10.3904 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 9.2536 3.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 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 34 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 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 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 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 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 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC02718971 $$$$ ZINC02718971 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -0.9047 1.1107 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 1.0796 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5334 -0.3532 0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 1.5673 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 0.9036 1.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 1.3446 2.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 2.4629 3.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 3.1306 3.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2104 2.6810 1.9513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6695 2.9152 4.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 4.2555 4.9518 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 4.6830 6.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 7.4411 7.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 6.0124 6.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 6.4429 7.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7855 6.8881 5.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2748 6.3921 4.2922 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 5.1252 4.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 8.3781 5.6184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1890 9.0739 4.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8318 9.3358 4.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2619 9.9689 3.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 10.3505 2.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 10.0931 2.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9790 9.4549 3.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 11.1515 0.8961 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7598 0.4648 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 2.1314 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3825 0.7579 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9030 1.7255 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -0.7061 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2120 -0.3754 1.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3217 -0.9991 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1642 0.0368 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3412 0.8232 3.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 4.0002 3.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 3.1996 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0976 2.2798 5.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8398 8.7116 5.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2431 8.6193 6.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2159 9.0419 5.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 10.1695 3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0282 10.3904 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 9.2536 3.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 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 34 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 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 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 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 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 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC02718971 $$$$ ZINC02718979 -OEChem-08230709463D 41 43 0 0 0 0 0 0 0999 V2000 0.5168 -0.3898 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 1.0434 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 1.5406 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 1.3543 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 1.8038 2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 2.4536 3.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 2.6441 3.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 2.1871 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 2.9146 4.6753 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 4.0616 5.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 4.4428 6.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 6.8124 8.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.5798 7.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 5.9611 8.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 6.3181 6.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 5.8797 5.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 4.7912 4.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 7.5950 7.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 8.1743 6.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 7.9041 6.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 8.4315 5.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 9.2379 4.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 9.5130 4.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 8.9811 5.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 9.3257 4.7513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -1.0316 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -0.7495 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 -0.4095 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 1.6852 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 1.0630 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 0.8530 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 1.6542 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 3.1487 4.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 2.3346 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4255 2.4220 5.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 8.3101 7.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 7.3845 8.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 7.2779 7.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 8.2171 5.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 9.6533 3.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 10.1433 3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 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 31 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 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 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 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02718979 $$$$ ZINC02718979 -OEChem-08230709463D 41 43 0 0 0 0 0 0 0999 V2000 0.5168 -0.3898 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0359 1.0434 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6823 1.5406 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 1.3543 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 1.8038 2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0008 2.4536 3.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 2.6441 3.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 2.1871 2.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 2.9146 4.6753 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2488 4.0616 5.2962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 4.4428 6.4711 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4296 6.8124 8.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3901 5.5798 7.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8728 5.9611 8.1161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 6.3181 6.4223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8726 5.8797 5.2906 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 4.7912 4.7512 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 7.5950 7.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2232 8.1743 6.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5518 7.9041 6.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5422 8.4315 5.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2051 9.2379 4.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8775 9.5130 4.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1147 8.9811 5.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 9.3257 4.7513 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -1.0316 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0361 -0.7495 -0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 -0.4095 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 1.6852 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6443 1.0630 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 0.8530 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7722 1.6542 2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0790 3.1487 4.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 2.3346 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4255 2.4220 5.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 8.3101 7.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4481 7.3845 8.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8159 7.2779 7.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5799 8.2171 5.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9796 9.6533 3.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6144 10.1433 3.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 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 31 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 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 11 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 18 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 18 37 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 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 M END > ZINC02718979 $$$$ ZINC02718984 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 2.9197 -1.7524 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -0.6141 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -0.1029 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 0.9210 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 1.4219 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 2.4623 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 3.0058 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 2.5087 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 1.4683 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9660 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 1.7908 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 1.2713 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1914 2.4533 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 2.1098 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 1.6929 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 3.4831 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 3.8999 -0.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 3.0862 -0.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 4.4602 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 5.8469 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 6.6994 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 7.9697 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 8.3922 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 7.5427 -2.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 6.2690 -1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 5.2011 -3.3437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 -2.1425 3.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -1.3774 3.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -2.5485 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -0.9891 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 0.1820 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 0.9995 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 2.8513 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 3.8180 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 2.9321 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 0.0328 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 4.1803 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 4.4438 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 6.3717 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 8.6341 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 9.3864 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 7.8730 -3.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 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 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 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 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02718984 $$$$ ZINC02718984 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 2.9197 -1.7524 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -0.6141 2.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1719 -0.1029 1.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3631 0.9210 0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 1.4219 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 2.4623 -0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 3.0058 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4810 2.5087 -1.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2787 1.4683 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0111 0.9660 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0965 1.7908 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 1.2713 -0.0432 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1914 2.4533 -0.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4081 2.1098 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 1.6929 -0.0969 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 3.4831 -0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 3.8999 -0.4313 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9177 3.0862 -0.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2856 4.4602 -0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 5.8469 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 6.6994 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0701 7.9697 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 8.3922 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8803 7.5427 -2.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 6.2690 -1.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 5.2011 -3.3437 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.8027 -2.1425 3.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2126 -1.3774 3.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4515 -2.5485 2.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -0.9891 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7977 0.1820 2.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4791 0.9995 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8234 2.8513 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 3.8180 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6433 2.9321 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1357 0.0328 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8988 4.1803 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8947 4.4438 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 6.3717 1.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 8.6341 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 9.3864 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 7.8730 -3.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 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 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 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 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02718984 $$$$ ZINC02718989 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 -0.6954 -0.7362 9.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 0.1960 8.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 1.4328 9.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 2.3793 8.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 3.6028 8.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 4.5646 7.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 4.3066 6.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 3.0835 5.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 2.1210 6.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 5.2816 5.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 4.9079 3.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 5.8514 3.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 5.7868 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 5.4545 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 6.2626 0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 4.0774 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 3.2349 2.5108 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 3.6341 3.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 3.5804 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 2.0851 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 1.5481 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 0.1767 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 -0.6588 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 -0.1230 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 1.2498 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 1.9235 -0.0912 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -0.2694 10.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 -1.6796 9.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -0.9237 10.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 0.3835 8.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -0.2708 8.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 3.8035 9.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 5.5170 7.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 2.8837 4.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 1.1683 6.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 6.2216 5.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 4.0524 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 3.8304 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 2.2001 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -0.2425 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -1.7303 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 -0.7757 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 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 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 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 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02718989 $$$$ ZINC02718989 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 -0.6954 -0.7362 9.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 0.1960 8.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 1.4328 9.1784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 2.3793 8.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7446 3.6028 8.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9193 4.5646 7.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5274 4.3066 6.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 3.0835 5.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 2.1210 6.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7038 5.2816 5.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9886 4.9079 3.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 5.8514 3.0041 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6211 5.7868 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3353 5.4545 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4032 6.2626 0.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 4.0774 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 3.2349 2.5108 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2011 3.6341 3.7029 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8488 3.5804 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 2.0851 0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 1.5481 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 0.1767 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3747 -0.6588 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1062 -0.1230 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 1.2498 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 1.9235 -0.0912 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3185 -0.2694 10.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 -1.6796 9.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2981 -0.9237 10.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5773 0.3835 8.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 -0.2708 8.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0490 3.8035 9.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3610 5.5170 7.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3538 2.8837 4.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 1.1683 6.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 6.2216 5.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7627 4.0524 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0234 3.8304 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1609 2.2001 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4642 -0.2425 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -1.7303 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2484 -0.7757 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 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 32 1 0 0 0 0 6 7 1 0 0 0 0 6 33 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 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02718989 $$$$ ZINC02719004 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -0.8986 1.1098 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 1.0796 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -0.3530 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 1.5673 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 0.9031 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 1.3441 2.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 2.4627 3.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 3.1309 3.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 2.6814 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 2.9150 4.6752 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 4.2554 4.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 4.6830 6.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 7.4411 7.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 6.0124 6.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 6.4429 7.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 6.8880 5.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 6.3919 4.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 5.1251 4.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 8.3781 5.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 9.0737 4.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 9.4284 4.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 10.0622 3.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 10.3513 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 10.0019 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 9.3627 3.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 8.9230 3.2871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 0.7570 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 0.4635 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 2.1303 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 1.7258 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -0.7058 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -0.3745 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -0.9993 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 0.0359 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 0.8223 3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 4.0009 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 3.2003 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 2.2796 5.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 8.7116 5.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 8.6191 6.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 9.2068 5.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 10.3358 3.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 10.8505 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 10.2280 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 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 34 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 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 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 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02719004 $$$$ ZINC02719004 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -0.8986 1.1098 -1.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0535 1.0796 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5396 -0.3530 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 1.5673 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7973 0.9031 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4587 1.3441 2.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9966 2.4627 3.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8668 3.1309 3.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2066 2.6814 1.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6670 2.9150 4.6752 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 4.2554 4.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2689 4.6830 6.1232 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7288 7.4411 7.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 6.0124 6.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 6.4429 7.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 6.8880 5.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 6.3919 4.2934 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 5.1251 4.0824 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 8.3781 5.6192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1864 9.0737 4.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 9.4284 4.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2800 10.0622 3.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0473 10.3513 2.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3840 10.0019 2.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9546 9.3627 3.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6336 8.9230 3.2871 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3758 0.7570 -2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7534 0.4635 -0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 2.1303 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 1.7258 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0624 -0.7058 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -0.3745 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3153 -0.9993 0.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1587 0.0359 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3370 0.8223 3.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 4.0009 3.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 3.2003 1.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0951 2.2796 5.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 8.7116 5.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2421 8.6191 6.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2519 9.2068 5.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 10.3358 3.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 10.8505 1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9834 10.2280 1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 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 34 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 10 1 0 0 0 0 8 9 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 18 2 0 0 0 0 11 12 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 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 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC02719004 $$$$ ZINC02748912 -OEChem-08230709463D 43 45 0 1 0 0 0 0 0999 V2000 -0.0559 4.2672 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 3.5924 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 2.2102 0.0028 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 -1.2248 2.1776 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 3.5598 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0020 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0334 -0.3563 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 -0.5229 -1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5531 -2.0383 -1.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8579 -2.6724 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9181 -2.0148 1.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 -0.5347 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0904 -4.0416 0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 -4.6761 1.2563 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7572 -5.5814 1.4108 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 -6.2022 2.6874 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8384 -4.7448 1.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 -6.8744 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1875 -6.6827 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1125 -7.6946 -1.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5270 -8.9034 -1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 -9.0966 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0825 -8.0820 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4383 -10.1771 -2.8323 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0705 5.3471 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0784 4.1450 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1118 1.6830 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 1.6249 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1860 4.0870 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8088 -0.2945 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3455 -0.0521 -2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4789 -2.2555 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 -2.4452 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -2.5690 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0822 -0.3294 2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6617 -0.0354 1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0529 -4.5584 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -4.5850 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 -5.7406 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 -7.5432 -2.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5545 -10.0399 -0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6801 -8.2326 1.5401 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 26 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 3 28 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 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 9 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 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 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 2 0 0 0 0 16 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 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 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 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > ZINC02748912 $$$$ ZINC02842712 -OEChem-08230709463D 51 54 0 1 0 0 0 0 0999 V2000 -2.1102 1.4161 -2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3818 1.2866 -0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3323 2.0917 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0162 1.3419 0.0094 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 1.4391 -0.4507 0.0116 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6017 -1.2280 0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 0.8598 0.4051 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1065 0.9609 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2225 1.8697 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 0.9130 1.8504 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5192 0.7161 2.2946 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 1.1542 2.6078 O 0 5 0 0 0 0 0 0 0 0 0 0 1.8685 -0.9190 -1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -0.0529 -2.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -0.4810 -3.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 -1.7783 -3.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 -2.6460 -2.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3111 -2.2164 -1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 -0.8037 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3689 -0.1678 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2205 -2.1669 0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 -2.9012 0.2388 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -4.2654 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2092 -4.8968 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -6.2449 1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3810 -6.9681 1.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5698 -6.3438 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 -4.9950 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7655 1.8642 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 0.8862 -2.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 2.4692 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1361 0.9850 -2.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 2.2213 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2076 3.0673 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4644 0.9594 -2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 0.1968 -4.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 -2.1141 -4.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -3.6597 -2.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3491 -2.8944 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 -0.7170 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -2.6059 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2463 -2.4623 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 -4.3334 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2761 -6.7356 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3726 -8.0230 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 -6.9117 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5127 -4.5081 0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9791 1.7546 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7851 2.9206 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5181 1.3287 -0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 21 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 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 20 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 14 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 11 12 2 0 0 0 0 11 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 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 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 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M CHG 2 11 1 13 -1 M END > ZINC02842712 $$$$ ZINC02882686 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -3.2207 0.7053 3.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9360 0.8848 2.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 1.8670 1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0964 2.1477 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1067 1.4932 0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 1.7801 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 2.7342 -1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1635 3.3863 -1.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2326 3.1004 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 3.7472 -0.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 4.5682 -2.7196 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4647 1.0844 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6346 1.7818 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8078 3.2548 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 4.1754 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1821 3.4845 -0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 4.3583 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8577 2.2668 -0.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9990 1.2332 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2949 0.0541 -0.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 2.1383 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8200 0.8634 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1661 0.7089 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0016 1.8395 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3972 1.7095 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1783 2.8239 -0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6155 4.0965 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2684 4.2616 -0.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4292 3.1338 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0350 3.2668 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0593 -0.0439 3.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4937 1.6537 3.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 0.3783 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6629 -0.0636 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1323 1.2118 2.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2143 0.7587 1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8689 2.9586 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 3.3022 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4798 0.0196 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8231 3.8716 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0856 5.2231 -0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1840 -0.0092 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5937 -0.2810 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8477 0.7300 -0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2504 2.7205 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2580 4.9645 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8461 5.2538 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5849 4.2467 -0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 0 0 0 0 2 35 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 36 1 0 0 0 0 6 7 1 0 0 0 0 6 12 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 11 1 0 0 0 0 9 10 1 0 0 0 0 10 38 1 0 0 0 0 12 13 2 0 0 0 0 12 39 1 0 0 0 0 13 19 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 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 18 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 30 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 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 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC02882686 $$$$ ZINC02914842 -OEChem-08230709463D 48 51 0 1 0 0 0 0 0999 V2000 0.2902 2.1990 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4415 2.4207 1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9114 2.0261 1.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 2.2478 2.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3819 1.7809 2.8069 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9666 2.1269 4.4326 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2456 1.9121 4.7276 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6797 2.1716 5.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7638 2.6668 6.9047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5042 2.8617 6.5453 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1225 2.5926 5.3447 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2254 2.9516 8.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9007 4.1385 8.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3252 4.3530 10.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0724 3.3930 10.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4082 2.2098 10.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9958 1.9829 8.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3305 0.8055 8.2736 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2641 0.8788 7.1538 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2047 0.0386 6.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9742 1.9759 6.2947 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6631 1.0332 7.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8843 0.8418 8.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.7608 1.4162 6.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0339 1.6809 7.3048 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0562 2.0430 6.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8273 2.1359 5.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5713 1.8708 4.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5376 1.5118 5.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2241 1.1477 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 2.4801 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 2.8113 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0184 1.8084 2.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3754 3.4720 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3713 2.6383 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9775 0.9747 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 1.6355 3.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 3.2991 3.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3186 4.8911 8.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 5.2755 10.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3952 3.5692 11.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9914 1.4646 10.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9491 -0.0445 8.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2150 1.6052 8.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0391 2.2510 6.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6330 2.4163 4.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4006 1.9451 3.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5583 1.3046 5.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 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 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 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 8 21 1 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 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 18 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 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 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC02914842 $$$$ ZINC02914844 -OEChem-08230709463D 48 51 0 1 0 0 0 0 0999 V2000 11.7475 6.2001 -3.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3576 5.5798 -3.2003 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3148 4.7376 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9248 4.1173 -1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8742 3.1209 -0.2581 S 0 0 0 0 0 0 0 0 0 0 0 0 7.2108 2.5441 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7530 1.7490 0.6353 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5047 1.3177 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 1.7141 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2138 2.5101 -1.4358 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 2.9094 -1.3405 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 1.2323 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 2.0961 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9654 1.6017 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 0.2516 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7550 -0.6181 -0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0476 -0.1383 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 -0.9853 -0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -0.8513 1.1982 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6515 -1.3160 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9917 0.5122 1.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8924 -1.4823 2.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9770 -2.2073 1.9248 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1499 -1.2185 3.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 -1.6886 4.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5135 -1.4415 5.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 -0.7216 6.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5143 -0.2481 5.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2802 -0.4915 4.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9609 6.8339 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4940 5.4082 -3.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7780 6.8002 -4.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1442 4.9461 -4.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6112 6.3718 -3.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5282 5.3714 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0612 3.9457 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7115 3.4835 -2.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1784 4.9092 -1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 3.1507 -1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 2.2721 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2906 -0.1250 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 -1.6699 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4206 -1.6493 -0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3855 -2.2473 4.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8315 -1.8074 6.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8235 -0.5281 7.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3867 0.3132 5.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 -0.1219 3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 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 3 36 1 0 0 0 0 4 5 1 0 0 0 0 4 37 1 0 0 0 0 4 38 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 8 21 1 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 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 18 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 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 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC02914844 $$$$ ZINC02920866 -OEChem-08230709463D 48 51 0 1 0 0 0 0 0999 V2000 -0.2161 0.8692 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8746 1.4426 1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1778 0.8828 2.5188 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8363 1.4562 3.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 0.7939 5.2442 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 1.5962 6.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6469 1.3710 7.7825 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 1.9754 8.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3925 2.8476 8.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 3.0265 7.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9282 2.4197 6.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 3.5417 9.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5710 3.5704 9.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2713 4.2428 10.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5979 4.8890 11.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 4.8637 11.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5013 4.1883 10.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 4.1202 10.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4739 2.8368 10.7578 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5798 2.8898 10.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0867 1.7719 10.0392 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 2.5578 12.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 1.7681 12.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7107 1.5086 14.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 2.0462 14.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2395 2.8399 14.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3403 3.0959 13.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 3.9459 12.5974 N 0 3 0 0 0 0 0 0 0 0 0 0 2.3187 4.3230 13.3497 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4611 4.2682 11.4230 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.3041 -0.2173 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8374 1.1483 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7125 1.2680 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 2.5290 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9281 1.1635 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2658 -0.2036 2.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8757 1.1619 2.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7484 2.5426 3.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8898 1.1771 3.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1011 3.0690 8.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3507 4.2647 10.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1551 5.4161 12.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6968 5.3701 12.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 4.9107 10.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3371 1.3512 12.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5115 0.8881 14.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 1.8456 16.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9620 3.2598 15.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 3 1 0 0 0 0 2 34 1 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 3 37 1 0 0 0 0 4 5 1 0 0 0 0 4 38 1 0 0 0 0 4 39 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 8 21 1 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 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 18 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 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 M CHG 2 28 1 30 -1 M END > ZINC02920866 $$$$ ZINC02950439 -OEChem-08230709463D 48 51 0 1 0 0 0 0 0999 V2000 1.8962 3.1824 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 1.7969 0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0081 1.4751 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -0.0027 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2675 -0.3278 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9761 0.6423 0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1404 -0.9191 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3144 -0.7130 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 -1.5685 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2935 -2.6296 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1319 -2.8402 -1.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -1.9872 -1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3996 -2.2483 -2.1213 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 2.3790 -0.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 2.7737 0.6813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5407 2.7686 -1.5287 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6859 3.6677 -1.6911 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4351 3.4427 -0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2222 5.1175 -1.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2942 3.4728 -3.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 2.0809 -3.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2448 1.0057 -3.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0691 -0.0841 -3.6342 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8427 -0.9754 -3.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2698 0.2741 -3.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1925 1.6460 -2.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2785 2.2904 -2.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4131 1.5841 -1.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4946 0.2309 -2.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4344 -0.4250 -2.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8900 3.5069 1.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9210 3.1713 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3004 3.8712 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 0.1147 1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2939 -1.4094 0.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -3.2961 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0669 -3.6703 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0569 2.4538 -2.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 5.7864 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7889 5.2563 -0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4731 5.3425 -2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 4.2023 -3.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 3.6111 -3.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2454 1.0011 -4.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2223 3.3433 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2529 2.0830 -1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3980 -0.3137 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5073 -1.4784 -2.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 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 4 7 1 0 0 0 0 5 6 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 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 13 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 38 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 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 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 44 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 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC02950439 $$$$ ZINC02956256 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -7.0514 1.4061 14.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5399 0.4268 13.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0388 1.1568 12.3048 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5429 0.4309 11.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5386 -0.9509 11.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 -1.7034 10.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5325 -1.0837 9.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5286 0.3152 9.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0378 1.0792 10.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0395 2.4287 10.0783 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5620 3.0868 9.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 4.3036 8.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0154 2.3583 7.8624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0032 0.9896 7.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 3.0917 6.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 4.4589 6.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7699 4.7717 5.0634 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5218 3.0660 4.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 2.4275 5.6461 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9731 2.5500 3.4282 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6705 3.4018 2.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 4.5555 2.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 5.3914 1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 5.0847 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3265 3.9400 0.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 3.0965 1.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1188 1.9703 1.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1788 1.7183 0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4336 0.8493 15.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2347 2.0520 14.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8503 2.0145 14.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3566 -0.2191 13.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7410 -0.1816 13.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9307 -1.4484 12.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 -2.7817 10.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -1.6739 8.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6122 0.4223 7.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8675 5.1574 7.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7986 1.5987 3.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2280 4.7976 2.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7002 6.2867 0.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 5.7410 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4860 3.7033 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 0.7915 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 2.5429 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7695 1.6283 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 0 0 0 0 2 33 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 34 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 36 1 0 0 0 0 8 14 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 11 13 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 37 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 38 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 39 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 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 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 43 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC02956256 $$$$ ZINC03171068 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -5.2121 -0.0978 9.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8895 0.0794 8.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4262 1.2980 7.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 1.4635 6.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 0.4044 5.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7674 -0.8166 6.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 -0.9771 7.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 -1.9666 5.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9960 0.5684 4.2787 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7362 1.4518 3.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4028 1.6450 2.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0944 2.4838 1.4011 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1274 3.1519 1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8832 4.0477 1.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9239 4.7191 1.7303 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2517 4.5293 3.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5402 3.6676 3.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 2.9589 3.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7449 2.1053 4.0447 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 0.9508 1.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9436 1.1728 -0.0030 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 1.0524 -0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8100 0.3550 -0.2586 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 2.8428 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1614 3.3569 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 4.7133 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0457 5.4900 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3736 4.2969 -0.5592 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6241 2.7918 6.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2565 0.1600 9.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 -1.1354 10.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5721 0.5538 10.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2965 2.1210 8.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 -1.9273 7.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 -2.4872 5.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6961 -2.6573 5.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3011 -1.5870 4.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 0.0646 3.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6400 4.2046 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5028 5.4076 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0812 5.0730 3.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8052 3.5303 4.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 0.3351 2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 2.7157 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 5.1476 -0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0857 6.5545 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4701 3.4466 5.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9891 3.2494 6.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0479 2.6402 5.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 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 33 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 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 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 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 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 16 17 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 43 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 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC03171068 $$$$ ZINC03283026 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 1.6417 7.6760 7.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8698 6.5755 6.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 6.6117 7.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 5.2125 7.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9645 6.7984 5.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1998 6.8079 4.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2867 7.0123 3.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1381 7.2063 2.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0969 7.2015 3.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 6.9928 4.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 7.4668 0.7464 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5518 7.9745 0.4939 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 8.1655 0.3646 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1720 5.9793 0.0226 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0442 5.1742 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 5.7446 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 4.9545 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2383 3.5846 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9735 2.9706 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 3.7730 0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4399 3.1582 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5363 1.8032 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 1.0137 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8359 1.5747 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 2.8271 0.7266 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9007 5.7069 0.5716 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 8.6470 7.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5733 7.5148 8.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 7.6501 7.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1484 5.8278 6.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 6.4506 8.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0261 7.5827 6.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5160 5.1867 6.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 5.0513 8.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9200 4.4285 6.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0972 6.6560 5.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2519 7.0201 2.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9940 7.3575 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1493 6.9850 4.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9101 5.6672 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3095 6.8176 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3279 3.7575 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5063 1.3331 0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5048 -0.0593 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7072 0.9503 0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 2.5437 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 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 36 1 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 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 38 1 0 0 0 0 10 39 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 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 41 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 19 2 0 0 0 0 18 25 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 21 22 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > ZINC03283026 $$$$ ZINC03331398 -OEChem-08230709463D 41 44 0 0 0 0 0 0 0999 V2000 -1.9155 -10.8657 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7861 -10.3771 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3508 -8.9344 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1014 -8.4420 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0938 -7.0045 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3154 -6.2556 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 -6.8285 -0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -4.9109 -0.0419 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 -7.8173 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -4.2525 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 -4.9175 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0912 -6.2435 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 -7.4725 0.0069 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -2.7766 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 -2.0938 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1971 -0.7176 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.0041 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2201 -0.6847 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2401 -2.0608 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 1.4779 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 2.1603 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2495 3.5388 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0556 4.2479 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 3.5716 0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1792 2.1931 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0740 5.6063 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6561 -10.2608 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2303 -11.9092 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -10.7750 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7494 -10.4678 -0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 -10.9819 -0.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7482 -9.1086 -0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -2.6458 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1392 -0.1897 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -0.1313 -0.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 -2.5874 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1632 1.6094 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1910 4.0678 0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0839 4.1260 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 1.6677 -0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0880 6.0048 -0.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 1 0 0 0 0 3 13 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 32 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 7 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 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 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 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 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 35 1 0 0 0 0 19 36 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 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 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 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC03331398 $$$$ ZINC03333712 -OEChem-08230709463D 46 50 0 0 0 0 0 0 0999 V2000 3.6121 4.2511 1.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1940 4.3929 2.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1478 4.0905 1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2245 4.4487 2.5202 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 4.9402 3.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 4.8134 3.4646 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 5.3640 5.1475 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1475 5.7126 6.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3390 5.6560 5.8670 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 6.1649 7.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6109 6.5240 8.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 6.9427 9.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2001 6.9992 9.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7074 7.4210 11.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 7.4635 11.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9382 7.0940 10.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4836 6.6804 9.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 6.6221 8.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6251 6.2258 7.6611 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 3.5954 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1693 2.0886 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0167 1.3782 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 1.2108 -0.6810 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4055 0.0347 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3790 1.4199 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -0.8506 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8735 -2.1061 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -2.0147 -0.0235 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9342 5.1873 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2646 4.0126 2.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6630 3.4509 1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6924 5.4091 5.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6673 6.4696 8.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8934 7.2235 10.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0331 7.7099 11.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4420 7.7882 12.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0019 7.1366 10.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 6.3980 8.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0219 3.9767 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 3.9458 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9599 1.9042 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 -0.5565 0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 1.9774 -0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9320 -2.2150 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3744 -2.9369 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 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 20 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 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 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 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 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 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 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 39 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 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 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 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 27 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03333712 $$$$ ZINC03409832 -OEChem-08230709463D 48 51 0 1 0 0 0 0 0999 V2000 7.8533 2.1477 -3.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5256 3.2741 -3.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8801 4.4263 -2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9448 5.1214 -1.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0399 4.4332 -2.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7998 3.4358 -2.8921 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8882 6.4059 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4445 4.7513 -2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9285 5.4367 -3.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7037 4.2889 -1.3413 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2768 4.6119 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6757 3.9692 -0.0122 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8791 2.8984 -0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 4.5883 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1647 5.9458 1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 6.5139 2.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4228 5.7248 3.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 4.3675 3.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9803 3.7974 2.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1339 2.0913 1.8367 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1862 4.1975 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 5.3850 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 5.1982 0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4554 5.9086 0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0819 3.8515 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1465 3.1655 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 1.7697 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 -1.2269 1.7478 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 3.1250 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7642 2.4093 -4.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4488 1.2403 -3.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8607 1.9789 -3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7996 6.1781 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7989 6.9789 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0249 6.9897 -1.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1152 3.7422 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7689 4.2285 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1514 5.6934 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 6.5627 0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6308 7.5746 2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8645 6.1693 4.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0917 3.7513 3.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0539 6.3457 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 1.2401 -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 -2.1490 1.1855 0.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2179 3.6387 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 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 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 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 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 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 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 19 20 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 44 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 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 M END > ZINC03409832 $$$$ ZINC03426172 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 -5.5562 -2.6719 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9112 -1.1875 -0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -0.4081 -0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7625 0.9814 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9650 1.6118 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0228 3.0221 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8654 3.7362 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6621 3.1034 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5785 1.7397 0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 1.0953 0.4017 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2622 1.7348 0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 1.0426 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 1.7343 0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 3.1193 1.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 3.8231 0.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2638 3.1438 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 3.8447 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6102 5.0552 0.7756 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 0.8730 0.9660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.3191 3.7209 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3569 4.9367 0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5694 2.9458 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2393 2.8514 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4045 2.1221 -1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9218 1.4889 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2734 1.5781 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0966 2.3038 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4587 2.3927 2.3130 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0779 -2.9988 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4645 -3.2518 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8732 -2.8227 -1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5941 -1.0368 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3894 -0.8607 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -0.8565 0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8686 1.0429 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9115 4.8104 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 -0.0321 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 3.6437 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 4.8976 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8420 3.3463 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9194 2.0466 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8379 0.9224 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6833 1.0822 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7393 3.1435 2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 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 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 35 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 36 1 0 0 0 0 8 17 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 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 37 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 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 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 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 M END > ZINC03426172 $$$$ ZINC03440134 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 0.1939 -4.2734 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6210 -4.5695 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1204 -5.7828 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4891 -5.6140 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7726 -4.3032 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 -3.6565 -0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 -2.2818 0.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5094 -1.5808 -0.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6501 -2.1568 -1.1435 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4561 -0.1138 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4186 0.6148 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 1.9832 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 2.6400 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 1.9187 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 0.5501 0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3063 3.9887 0.0789 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3253 4.5132 0.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 3.6737 1.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5131 4.2088 2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6714 5.5812 2.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 6.4199 1.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1683 5.8888 0.9472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 6.7867 0.1903 N 0 3 0 0 0 0 0 0 0 0 0 0 0.9310 7.9944 0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 6.3180 -0.5098 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9245 6.2512 3.4471 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1208 -3.6634 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4136 -4.1860 -0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1909 -5.0826 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 -3.3375 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5729 -6.7135 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -6.3916 -0.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1495 -1.8345 0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 0.1052 -1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4269 2.5475 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1513 2.4325 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -0.0096 0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3936 2.6027 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1686 3.5557 2.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9578 7.4906 1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 -3.6642 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6771 -4.2261 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 -2.6370 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 2 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 33 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 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 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 36 1 0 0 0 0 15 37 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 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 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 40 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 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03440134 $$$$ ZINC03445181 -OEChem-08230709463D 47 50 0 1 0 0 0 0 0999 V2000 -0.2218 11.7267 -2.5042 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4257 10.3160 -2.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3668 10.0545 -1.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5602 8.7621 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 7.7254 -1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 7.9901 -2.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 9.2850 -2.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 9.6178 -3.7737 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 6.4160 -0.6603 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0594 5.5754 -0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 5.9259 -0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 4.2001 0.0191 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8550 3.6472 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6193 4.3224 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2720 4.5951 2.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1814 4.7115 3.7592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5246 4.5458 4.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4152 4.2683 3.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 4.1561 1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1542 3.4876 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 2.0886 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0156 1.3755 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 -0.0062 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -0.6839 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4095 0.0284 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 1.4132 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 -0.8598 -0.0448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8749 -2.1120 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5004 -2.0195 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 11.9181 -3.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 12.4266 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8135 11.8556 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 10.8613 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2988 8.5583 0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7339 7.1855 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8773 6.1132 -0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3221 4.7205 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5144 4.9286 4.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8783 4.6334 5.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4647 4.1388 3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6583 3.9390 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9866 3.9856 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9589 1.9013 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 -0.5588 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.9674 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 -2.2160 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3711 -2.9462 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 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 33 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 35 1 0 0 0 0 7 8 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 10 12 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 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 37 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 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 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 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 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC03445181 $$$$ ZINC03447224 -OEChem-08230709463D 40 43 0 0 0 0 0 0 0999 V2000 3.4058 4.5963 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6785 3.2764 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3387 3.0918 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 1.6797 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 1.1831 -0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 2.0558 -0.0170 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 -1.1873 1.6238 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 2.8364 0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4820 0.8526 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8736 2.0100 0.0313 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2184 0.8715 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6043 1.3378 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9331 2.6954 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2463 3.0682 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2597 2.1144 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9716 0.7818 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6335 0.3637 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2932 -0.9317 0.0314 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0246 -1.3015 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0087 -0.4381 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7167 -2.7437 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4950 -3.3664 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4535 -4.7409 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6201 -5.4392 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8375 -4.1335 0.0192 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 4.9087 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3558 4.4880 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7969 5.3469 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5637 3.8439 0.0170 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 -2.5355 0.2301 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5271 0.2204 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1546 3.4440 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5021 4.1174 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2910 2.4349 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7688 0.0532 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5827 -2.7883 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5060 -5.2592 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7713 -6.5085 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 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 7 8 1 0 0 0 0 7 31 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 32 1 0 0 0 0 10 33 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 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 17 2 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 17 37 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 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 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 M END > ZINC03447224 $$$$ ZINC03449233 -OEChem-08230709463D 47 49 0 0 0 0 0 0 0999 V2000 -0.1375 0.9226 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 1.5625 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 3.0821 1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 1.2104 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0576 1.0427 2.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9846 0.1445 2.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 -0.3288 3.4139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 0.0870 4.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 0.9803 4.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4655 1.4617 3.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 2.3673 3.7972 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9941 2.6855 5.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 2.2750 6.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 3.5512 5.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5964 3.7970 6.9073 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0300 4.8125 6.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5876 5.2267 5.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6175 5.9458 5.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7538 6.0269 7.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7518 5.3112 7.7950 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8087 6.7654 7.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8351 6.7611 9.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8191 7.4578 10.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7858 8.1497 9.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7688 8.1534 7.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7868 7.4660 7.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 -0.1600 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9221 1.1735 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 1.2986 -0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1880 3.4707 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9342 3.5296 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 3.3286 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3551 0.1357 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 1.7385 2.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 1.5060 0.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2992 -0.1855 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 -1.0281 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7273 -0.2877 5.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 1.3040 5.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9203 2.7661 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0366 4.5168 4.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 3.0636 4.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0840 6.2175 9.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8379 7.4593 11.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5568 8.6895 9.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5259 8.6960 7.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7745 7.4700 6.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 4 35 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 36 1 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 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 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 12 13 2 0 0 0 0 12 14 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 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 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 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > ZINC03449233 $$$$ ZINC03533556 -OEChem-08230709463D 41 44 0 0 0 0 0 0 0999 V2000 -11.4544 -0.8606 -3.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9128 -1.0056 -1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1452 -0.7043 -0.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0332 -1.0073 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1485 -1.4291 -0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0696 -1.4269 -1.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.7955 -0.8868 1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7667 -0.1968 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8358 -0.9760 -0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5377 1.1311 -0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2420 1.6081 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1206 0.9320 -0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9148 1.5346 -0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6414 0.9278 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 1.6814 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5642 3.0723 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 3.7050 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9364 2.9479 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6721 3.3010 -0.3822 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 3.8021 0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 3.1391 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8268 2.5120 -1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3764 1.8342 -1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1775 1.7886 -0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7744 2.4167 1.0945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4300 3.0918 1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9901 -1.7904 -3.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3113 -0.6379 -3.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7303 -0.0488 -3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0919 0.1069 2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3852 -1.6386 2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7377 -1.0416 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2803 1.7527 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 -0.1494 -0.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 1.1887 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8566 4.7832 -0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4502 2.5507 -2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6937 1.3431 -2.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 1.2619 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 2.3796 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7443 3.5822 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 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 33 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 13 18 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 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 36 1 0 0 0 0 18 19 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 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M END > ZINC03533556 $$$$ ZINC03644705 -OEChem-08230709463D 44 47 0 0 0 0 0 0 0999 V2000 -6.8675 0.5843 1.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5713 1.2165 2.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4285 0.9463 3.7646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4306 0.6349 1.5536 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2548 1.3475 1.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 0.8227 0.7855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0894 1.5099 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 2.7251 1.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0292 3.2469 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 2.5630 1.9680 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 4.8326 2.5507 Cl 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 1.1334 1.7330 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0147 3.0845 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 3.8459 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 3.2568 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 1.8980 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3905 1.1434 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6180 4.0687 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6219 5.3460 -1.1687 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9081 5.7569 -1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4999 6.9860 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8711 7.0831 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6676 5.9690 -1.4708 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0972 4.7486 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7185 4.6318 -1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 3.6057 -0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8405 -0.4913 1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7162 1.0170 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9693 0.7768 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5983 2.2921 2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5050 1.3967 4.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 1.3790 4.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4015 -0.1294 3.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5018 -0.2511 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0513 0.0518 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0370 3.5382 -0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0500 4.8961 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 1.4395 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 0.0929 0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8842 7.8565 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3296 8.0328 -1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7421 6.0574 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7241 3.8857 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 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 7 8 1 0 0 0 0 7 12 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 12 13 1 0 0 0 0 12 36 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 37 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 19 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 40 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 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 M END > ZINC03644705 $$$$ ZINC03649196 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 2.4389 -4.9100 -0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3649 -4.2255 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5452 -4.6784 1.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4190 -2.7853 0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -2.1437 0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -2.7703 0.3728 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2228 -0.6789 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 0.0438 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 1.4182 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1725 2.0739 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 1.3603 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0061 -0.0107 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4832 -0.9025 0.0282 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 2.1466 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7027 1.5949 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 0.5023 -1.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9822 2.3134 -0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 1.8627 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1508 2.8473 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5279 2.9352 -0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2190 4.0399 -0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5699 5.0814 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2176 5.0184 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4905 3.9016 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1632 3.5571 0.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 4.0976 0.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5980 -4.5873 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3730 -4.6391 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -5.9911 -0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4307 -4.4964 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 -4.1908 2.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -5.7596 1.6898 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4793 -4.4075 1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3604 -0.4666 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1530 3.1453 -0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9509 1.8750 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6043 3.0486 0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 0.9222 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0410 2.1306 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2805 4.1054 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1319 5.9488 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7221 5.8332 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 3 33 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 34 1 0 0 0 0 9 10 1 0 0 0 0 9 14 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 36 1 0 0 0 0 12 13 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 15 16 2 0 0 0 0 15 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 18 38 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 39 1 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 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03649196 $$$$ ZINC03820184 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 8.4251 -5.5295 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7596 -5.1126 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2676 -3.7385 -0.5865 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7034 -3.4880 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3511 -3.4626 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4551 -2.2716 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0445 -2.2492 2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5397 -3.4160 3.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4408 -4.6060 2.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8463 -4.6294 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3934 -2.6799 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0905 -2.9070 -0.3113 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2485 -1.8863 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7132 -0.6400 -0.1671 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0171 -0.4159 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8543 -1.4326 -0.4422 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4891 0.8520 -0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 -2.1195 -0.0761 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -1.0450 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8168 -1.1078 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9294 -0.0791 0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1702 1.1010 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3718 1.1378 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2666 0.0963 -0.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2921 2.7408 -1.5676 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7232 3.2405 -0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3954 2.2038 -0.1502 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6658 -4.8606 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3240 -5.4731 -2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0471 -6.5519 -2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5189 -5.7815 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8607 -5.1689 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1507 -4.2800 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8561 -2.5280 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0723 -1.3592 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1214 -1.3194 3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0035 -3.3979 4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8277 -5.5176 2.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7691 -5.5591 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4850 0.8385 -0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5604 -3.0277 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6048 -1.9954 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0272 -0.1634 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1733 0.1645 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 4.1668 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 4 34 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 35 1 0 0 0 0 7 8 1 0 0 0 0 7 36 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 39 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 13 18 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 15 16 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 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 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 27 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 24 44 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 M END > ZINC03820184 $$$$ ZINC03851651 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 1.4891 1.5734 2.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 1.8054 2.4044 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 -2.0876 1.7900 1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7377 2.2333 2.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 2.4669 3.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6489 2.2532 3.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0581 2.4831 4.6837 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7248 2.9534 4.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2265 2.4654 2.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5072 3.8873 1.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 4.2540 0.8938 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7953 3.6383 0.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3071 5.6337 0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9211 6.5712 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 7.9151 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8842 8.3358 1.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2715 7.4278 2.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4735 6.0602 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0187 4.9430 2.5168 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7939 1.5650 0.0862 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2987 0.3261 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1129 -0.5298 0.7572 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0699 0.0117 -1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6683 -1.1846 -1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3393 -1.2056 -2.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3857 -0.0762 -3.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4919 1.0693 -2.6642 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 2.0040 2.4899 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7968 1.2841 3.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7433 0.7782 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 3.3857 4.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 4.0432 4.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7476 2.5768 4.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 2.5919 5.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6902 1.7822 1.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6367 2.2881 3.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5631 6.2490 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1849 8.6455 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7259 9.3919 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6330 7.7662 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6089 -2.0609 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8251 -2.1090 -3.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8668 0.0727 -4.5653 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 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 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 29 1 0 0 0 0 4 5 1 0 0 0 0 4 21 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 9 1 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 20 2 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 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 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 28 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC03851651 $$$$ ZINC03854275 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 3.0702 7.9222 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2311 6.5075 0.2287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0993 5.7551 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1842 4.3773 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0216 3.6059 0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 4.2271 0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2980 5.6049 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 6.3682 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5090 6.2105 0.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5137 7.6350 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 2.1350 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 1.5960 -0.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3917 0.0097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0675 -0.0016 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 -0.6266 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1710 -2.0012 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -2.7675 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7857 -2.1369 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.7618 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3235 -4.2422 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -5.0079 -0.6692 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 -6.3515 -0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 -7.2908 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 -8.6334 -0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7508 -9.0635 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0630 -8.1857 0.3397 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 -6.8988 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7314 -5.4388 0.7454 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5701 8.1519 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0487 8.4020 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4690 8.2919 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 3.9008 0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 3.6340 0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7978 7.4426 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5408 7.9891 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 7.9306 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0528 8.0717 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8847 1.8249 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8022 -0.0336 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 -2.4859 -1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 -2.7268 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 -0.2736 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 -6.9576 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4739 -9.3586 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -10.1203 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 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 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 35 1 0 0 0 0 10 36 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 38 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 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 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 41 1 0 0 0 0 19 42 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 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC03854275 $$$$ ZINC03854284 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 5.9736 3.5081 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7638 4.2492 -0.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 3.5442 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6303 2.1661 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 1.4470 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 2.1031 -0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2054 3.4902 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3869 4.2059 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3636 5.5559 -0.4997 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0824 6.1679 -0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0263 1.3337 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0891 1.9060 -0.3056 O 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 -1.1916 -0.7189 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 -0.1403 0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -0.8410 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5611 -2.1382 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4542 -2.7185 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 -2.0103 -0.3938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8242 -2.8951 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9605 -2.5219 1.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0410 -3.3239 1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3172 -3.0537 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2926 -4.0213 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0327 -5.2443 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8419 -5.4937 0.4183 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8836 -4.6034 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1989 -4.5478 -0.1077 S 0 0 0 0 0 0 0 0 0 0 0 0 6.8237 4.1900 -0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9495 2.9897 0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0703 2.7794 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5745 1.6573 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 0.3756 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 4.0016 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 5.7578 -1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4712 5.9687 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 7.2442 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 -0.4701 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2189 0.8612 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 -0.3894 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5205 -3.7214 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4214 -2.4586 -0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5215 -2.1016 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2696 -3.8264 1.9478 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8069 -5.9958 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 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 11 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 35 1 0 0 0 0 10 36 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 38 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 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 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 41 1 0 0 0 0 19 42 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 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC03854284 $$$$ ZINC03854293 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 9.5961 1.0281 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3956 1.7941 -0.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2309 1.1026 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0308 1.7838 -0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8356 1.0728 -0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 -0.3223 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0594 -0.9955 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2455 -0.2846 -0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0793 -2.3544 -0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3560 -2.9837 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 1.7957 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 3.0112 -0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 1.1070 -0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 1.7870 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1160 1.2994 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 1.9682 0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 3.1248 0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1956 3.6251 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0231 2.9474 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 4.8673 -1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 5.6363 -1.6214 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4387 6.7486 -2.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5023 7.6618 -2.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3031 8.7464 -3.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0797 8.9454 -4.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0897 8.0928 -3.8341 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 7.0468 -3.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 5.7090 -2.5515 S 0 0 0 0 0 0 0 0 0 0 0 0 9.7129 0.3959 0.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5410 0.4033 -1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4499 1.7009 -0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0202 2.8637 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9330 -0.8764 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1829 -0.8127 -0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8197 -2.6781 -1.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9923 -2.6867 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2297 -4.0664 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 0.1399 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 0.3952 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 1.5849 1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 3.6448 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8459 3.3278 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 7.5082 -2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 9.4494 -3.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9356 9.8012 -4.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 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 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 10 35 1 0 0 0 0 10 36 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 38 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 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 42 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 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC03854293 $$$$ ZINC03854300 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 8.3544 -2.3825 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4152 -0.9548 -0.6068 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2382 -0.2876 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0490 -0.9953 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8528 -0.3230 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 1.0740 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0302 1.7865 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2267 1.1063 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3932 1.7966 -0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3069 3.2230 -0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5524 1.7956 -0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5375 3.0115 -0.1175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3990 1.1070 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 1.7870 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1159 1.2998 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 1.9686 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2559 3.1248 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 3.6245 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0232 2.9470 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3654 4.8660 -1.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4264 5.6347 -1.6249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 6.7467 -2.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5024 7.6595 -2.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 8.7438 -3.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 8.9428 -4.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0892 8.0905 -3.8379 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 7.0448 -3.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 5.7073 -2.5542 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7424 -2.7201 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3609 -2.7891 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9136 -2.7275 0.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.0752 -0.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 -0.8760 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0198 2.8664 -0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6883 3.5576 -1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 3.5508 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3059 3.6484 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4165 0.1399 0.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2373 0.3958 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 1.5855 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2024 3.6448 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 3.3274 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 7.5059 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1067 9.4465 -3.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 9.7984 -4.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 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 11 1 0 0 0 0 7 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 35 1 0 0 0 0 10 36 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 38 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 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 42 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 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC03854300 $$$$ ZINC03855611 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 -7.7944 16.3179 -2.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1110 14.9750 -2.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3025 14.5935 -3.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6743 13.3638 -3.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8555 12.5096 -2.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6728 12.8935 -1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2935 14.1270 -1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 11.2639 -2.2547 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7975 10.7239 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 9.4963 -1.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8856 8.9467 0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9819 9.6669 1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5091 10.9564 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9003 11.4477 0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 11.6975 2.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 7.5516 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 7.6293 -0.1648 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 5.9122 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0352 5.3293 -0.2473 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1888 3.9886 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3817 3.2400 -0.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3635 1.8726 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 1.1765 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 1.8766 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9932 3.2462 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2278 4.5200 0.1373 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.7706 16.2205 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9216 16.6790 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1855 17.0256 -2.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1624 15.2580 -4.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0428 13.0666 -4.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8196 12.2298 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9256 14.4280 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0774 10.7779 -3.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6554 9.2404 2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2816 11.1718 3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7774 6.9674 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5189 7.0800 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3176 3.7515 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 1.3246 -0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 0.0986 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 1.3488 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 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 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 16 1 0 0 0 0 11 12 2 0 0 0 0 12 35 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 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 26 1 0 0 0 0 18 19 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC03855611 $$$$ ZINC03856394 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 8.7982 0.3595 0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1005 -0.7551 -0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6994 -0.4830 -0.5990 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9281 -1.3832 -1.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 -2.5032 -1.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7216 -3.4174 -2.5167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -3.2177 -2.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7713 -2.1060 -2.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5538 -1.1812 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -0.0510 -0.7943 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 0.0685 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 -0.8186 -1.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -0.5777 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4370 -1.4051 -1.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0049 0.7464 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 1.2778 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 0.4449 -0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 -0.8617 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8131 -1.2941 -0.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1506 -2.1880 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5295 -0.2831 -1.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 0.8497 -1.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 2.0293 -1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4479 2.0827 -2.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2694 0.9667 -2.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8192 -0.2092 -1.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6170 1.4587 -0.2174 S 0 0 0 0 0 0 0 0 0 0 0 0 8.3869 0.4082 1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8669 0.1520 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6378 1.3125 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2609 -1.7080 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5119 -0.8038 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5721 -2.6625 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1748 -4.2898 -2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 -3.9346 -3.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 -1.9548 -2.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5199 0.6474 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 2.3144 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8131 -1.4588 0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 2.8997 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8136 2.9978 -2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2717 1.0197 -2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 -1.0725 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 31 1 0 0 0 0 2 32 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 33 1 0 0 0 0 6 7 1 0 0 0 0 6 34 1 0 0 0 0 7 8 2 0 0 0 0 7 35 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 10 11 1 0 0 0 0 10 37 1 0 0 0 0 11 27 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 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 38 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 39 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 40 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 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC03856394 $$$$ ZINC03857231 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 6.5325 -3.9195 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 -2.9341 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -2.1195 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -1.2153 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 -1.1245 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -1.9395 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 -2.8460 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 -0.2083 0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 1.1135 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 1.5163 0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 2.0280 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 3.4073 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 3.9143 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 5.2533 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 5.7484 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 7.1215 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 7.9837 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 9.3399 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 9.8413 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 8.9866 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 7.6287 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 1.4639 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 2.1946 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 0.1293 -0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 -0.6697 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -2.4109 0.0056 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3948 -3.4448 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -4.7832 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 -4.2434 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 -2.1906 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 -0.5794 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -1.8680 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 -3.4836 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 4.0819 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 3.2457 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 5.9220 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 5.1479 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 7.5934 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 10.0102 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 10.9029 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1461 9.3816 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 6.9618 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.4398 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 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 32 1 0 0 0 0 7 33 1 0 0 0 0 8 25 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 22 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 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 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 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 25 26 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC03857231 $$$$ ZINC03858138 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 -3.1157 -7.6905 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -8.5419 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 -8.0187 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 -8.7945 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -8.2685 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -6.9503 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -6.1755 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -6.7091 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -6.3836 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 -5.1323 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -4.4311 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -5.0162 -1.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -3.1368 -1.4781 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -2.4711 -2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 -1.2213 -2.5753 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -0.7436 -3.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 -1.5631 -3.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -3.0800 -2.6819 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 0.6656 -3.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 1.1610 -4.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 2.4744 -4.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 3.2959 -4.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 2.8080 -3.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 1.4978 -3.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 4.7024 -4.9907 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1360 5.4276 -4.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 5.1344 -5.5734 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9204 -7.3813 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 -6.8101 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0615 -8.2305 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -9.8115 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -8.8720 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -5.1593 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -6.1108 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -6.9681 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -4.6495 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -2.6706 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -1.3526 -3.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 0.5194 -4.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 2.8605 -5.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 3.4537 -3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 1.1179 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 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 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 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 37 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 19 1 0 0 0 0 17 18 1 0 0 0 0 17 38 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 39 1 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 25 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03858138 $$$$ ZINC03858205 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 -11.5574 8.8668 -1.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2033 8.4404 -1.3463 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0014 7.1328 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0861 6.2782 -0.8913 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8856 4.9476 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6055 4.4608 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5110 5.3120 -0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7140 6.6543 -0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1347 4.7916 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9242 3.4575 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1420 3.4214 -0.0059 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8649 5.1727 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0979 5.6153 -0.3953 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6701 5.8791 -0.2383 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5033 5.2314 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4973 4.0272 0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 5.9763 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 5.3150 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 3.8562 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 3.2631 -1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7779 1.8965 -1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 1.1107 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7921 1.6901 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7689 3.0562 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 0.8412 1.2825 N 0 3 0 0 0 0 0 0 0 0 0 0 1.6667 -0.3655 1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 1.3495 2.1553 O 0 5 0 0 0 0 0 0 0 0 0 0 -12.0225 8.2991 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1057 8.6978 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5769 9.9287 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0895 6.6544 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7327 4.2870 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4521 3.4206 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8696 7.3190 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6370 2.6484 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6749 6.8388 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 7.0554 -0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8489 5.8559 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 3.8745 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3749 1.4374 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0422 0.0403 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 3.5069 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 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 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 34 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 35 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 36 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 37 1 0 0 0 0 18 19 1 0 0 0 0 18 38 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 39 1 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 41 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03858205 $$$$ ZINC03889919 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 2.8144 -0.4251 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5928 0.0860 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 -0.3674 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5304 1.5136 0.2108 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 2.0765 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 1.2763 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0512 1.8437 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2149 3.2083 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1129 4.0208 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 3.4471 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 5.4833 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5792 6.3277 0.6824 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1097 7.5227 0.6302 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0857 7.5154 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 6.2177 -0.2349 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 5.7359 -0.8377 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 5.4660 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5517 5.6938 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 6.0441 2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8202 6.1644 3.3917 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 6.4061 4.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1632 5.8942 3.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6844 5.5939 2.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0347 5.2838 2.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8551 5.2767 3.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3425 5.5764 4.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0071 5.8767 4.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1184 8.9164 -0.1926 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8620 -1.5140 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9889 -0.1021 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7501 -0.0233 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6571 -0.3158 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 -0.0033 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7991 -1.4563 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6872 0.0344 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 0.2074 -0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9038 1.2166 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1944 3.6479 -0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0066 4.0705 0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4839 5.0744 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4706 6.2026 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4363 5.0498 1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9024 5.0364 3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9949 5.5674 5.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 6.1103 5.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 8.9343 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 3 35 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 36 1 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 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 39 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 28 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 40 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 41 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 42 1 0 0 0 0 25 26 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03889919 $$$$ ZINC03890127 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 4.3568 -3.8023 1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2772 -3.0190 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0436 -2.8687 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9803 -2.0972 0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9840 -0.7468 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0296 -0.0518 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 1.1696 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9629 -0.7446 -0.6609 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9525 -2.0613 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0034 -2.7557 0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 1.5174 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9245 -2.7446 -1.3461 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -2.0520 -1.9485 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9394 -0.7336 -1.9311 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 -0.0277 -2.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 1.3748 -2.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9557 2.0451 -3.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0045 1.3587 -3.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0317 -0.0056 -3.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 -0.7242 -3.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9666 -2.1411 -3.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9423 -2.7455 -2.5229 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0515 -2.9258 -3.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5876 -4.0342 -3.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6022 -4.7584 -3.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0805 -4.3941 -4.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5495 -3.2992 -5.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5382 -2.5636 -4.9975 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2936 2.2511 -4.4495 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.2356 -3.9093 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6292 -3.2664 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9745 -4.7892 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0048 -3.5549 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6595 -2.0320 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3161 -2.3328 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6614 -3.8557 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 -0.2050 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8838 -3.7116 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1233 1.9203 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9570 3.1251 -3.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8496 -0.5269 -4.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2118 -4.3224 -2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0208 -5.6140 -3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8720 -4.9665 -5.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9271 -3.0199 -6.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1244 -1.7093 -5.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 3 1 0 0 0 0 2 33 1 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 3 36 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 37 1 0 0 0 0 5 6 1 0 0 0 0 6 8 2 0 0 0 0 6 7 1 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 9 12 1 0 0 0 0 9 10 2 0 0 0 0 12 13 1 0 0 0 0 12 38 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 15 20 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 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 29 1 0 0 0 0 19 20 1 0 0 0 0 19 41 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 28 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 43 1 0 0 0 0 26 27 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03890127 $$$$ ZINC03892673 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 -3.3698 -7.0500 5.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -5.7624 6.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 -5.5880 7.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -4.4073 8.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -3.3971 7.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -3.5669 6.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -4.7501 5.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -4.9236 4.5375 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -3.8901 3.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 -2.3877 4.0689 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 -4.0393 2.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 -5.1714 2.2114 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -5.2870 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 -4.1605 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 -4.1118 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8169 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -2.0792 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -2.9039 0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -0.6425 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 0.2609 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 1.6021 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 2.0797 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 1.2028 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 -0.1528 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -1.0902 -0.2779 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3079 -0.6278 -0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 -2.3864 -0.1994 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5901 -7.7570 5.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3465 -7.4720 5.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 -6.8525 4.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4037 -6.3749 7.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 -4.2737 9.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 -2.4762 8.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6022 -2.7793 6.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -5.7878 4.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -3.2955 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 -6.2580 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -4.9409 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -2.4221 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 -0.1055 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 2.2946 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 3.1421 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 1.5838 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 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 6 34 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 35 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 36 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 37 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 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 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 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 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 M CHG 2 25 1 27 -1 M END > ZINC03892673 $$$$ ZINC03968450 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 10.7180 2.4427 2.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7739 3.9323 1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6931 4.4668 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7452 5.8341 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8769 6.6751 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9496 6.1543 2.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8948 4.7751 2.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9806 4.2518 3.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7492 4.0223 2.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1924 4.2474 1.7145 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9251 3.9502 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 4.1359 0.3903 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1517 3.3877 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8509 3.0019 2.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9606 3.2981 1.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0931 4.5027 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2560 4.7779 -0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2801 3.8640 -0.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 2.6623 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9725 2.3797 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 1.7704 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4571 4.1418 -1.6629 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3890 3.3431 3.8929 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9781 4.7901 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7610 3.9593 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5304 4.4967 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5297 5.8621 -1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7557 6.6925 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9799 6.1603 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1369 7.0662 1.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0245 1.9954 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7110 2.0166 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3781 2.2387 3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3735 3.8164 0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4666 6.2471 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9231 7.7414 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2696 6.8113 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4707 2.4771 3.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8513 5.2155 1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 5.7072 -0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 1.4512 1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 1.1278 -0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 4.6070 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7653 2.8935 0.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1366 3.8507 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1354 6.2805 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7573 7.7582 -0.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7173 7.3907 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 7.9368 0.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2526 6.5263 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 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 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 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 8 9 2 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 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 23 1 0 0 0 0 14 15 1 0 0 0 0 14 38 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 39 1 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 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 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 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC03968450 $$$$ ZINC03969399 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 -7.7137 8.6853 -4.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5991 7.7533 -3.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2743 8.1367 -4.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2473 7.3184 -3.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 6.0356 -3.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8561 5.6739 -2.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8860 6.5083 -3.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7407 4.0429 -2.2967 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9565 3.9462 -2.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 5.1140 -2.7379 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1011 2.8399 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7099 2.9631 -1.8194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9182 1.9398 -1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5003 0.7690 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8926 0.6443 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6833 1.6701 -1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7090 -0.2550 -0.4464 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 -0.6948 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6691 0.0310 1.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8501 1.4135 1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6388 2.0893 2.5182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 1.4081 3.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0872 0.0404 3.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2985 -0.6582 2.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1351 -2.0001 2.9142 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6969 -0.6203 4.7133 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9787 8.5083 -5.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5833 8.5041 -3.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3853 9.7176 -4.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 9.1102 -4.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2291 7.6513 -3.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9114 6.1946 -3.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2605 3.8673 -2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1569 2.0349 -1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3426 -0.2614 -0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 1.5755 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3107 -1.5922 1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3718 1.9499 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7767 3.1558 2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8734 1.9467 4.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3695 -2.2536 3.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5795 -0.9507 4.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 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 32 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 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 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 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 37 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 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 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 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03969399 $$$$ ZINC03969477 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 6.5519 6.9233 -4.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1105 6.7761 -3.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 5.5651 -4.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1535 5.4014 -3.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4194 6.4699 -3.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1169 7.6911 -3.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4300 7.8456 -3.3974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8809 8.7421 -2.3021 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5615 7.5372 -2.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1350 6.4740 -2.7781 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8221 7.6965 -1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 8.9231 -1.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 9.0723 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4112 7.9941 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 6.7653 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 6.6188 -1.8176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6907 8.1410 -0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9058 8.5166 0.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7893 8.5920 1.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 7.7520 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6351 7.8267 2.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6772 8.7346 3.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7718 9.5718 3.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 9.5113 2.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8957 10.3334 3.0068 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6420 8.8015 4.4642 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5997 7.2517 -5.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0396 7.6610 -3.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0589 5.9637 -4.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9877 4.7315 -4.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 4.4440 -3.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9269 8.7946 -3.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5529 9.7543 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 10.0215 -0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6763 5.9324 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 5.6700 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9052 8.7718 1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6430 7.0459 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7793 7.1786 2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 10.2745 4.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6020 9.9633 3.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0484 9.4290 4.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 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 32 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 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 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 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 37 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 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 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 40 1 0 0 0 0 24 25 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03969477 $$$$ ZINC03969837 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 0.7094 3.4439 2.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8702 2.0702 1.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1375 1.5531 1.2596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 0.2947 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -0.4592 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 0.0600 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2456 1.3333 1.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 -0.7333 0.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4016 -0.1362 -0.0738 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 1.2496 -0.2784 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5955 1.8857 -0.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 1.2560 -0.4586 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 3.3353 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6905 4.1501 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4917 5.5273 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2624 6.7125 -1.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4611 7.7316 -1.3934 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1393 7.3008 -1.2225 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1599 5.9660 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 4.4758 -0.7287 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9979 8.1123 -1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9229 7.8290 -0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 8.6279 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 9.7155 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 10.0033 -2.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 9.2052 -2.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7628 6.7676 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3436 -1.6983 -0.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 3.3634 3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5618 4.0635 1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 3.8983 1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0061 2.1367 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2892 -0.1017 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2324 1.7402 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2274 -1.8114 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 1.7513 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 3.7380 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9658 6.9826 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0413 8.4057 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 10.3411 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 10.8534 -2.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7774 9.4305 -2.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2068 6.9293 -0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0402 7.5867 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1265 5.8266 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3220 -1.7159 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 1 0 0 0 0 5 6 2 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 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 36 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 20 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 37 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 27 1 0 0 0 0 17 18 1 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 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 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 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03969837 $$$$ ZINC03970009 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 8.1856 8.3454 5.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8758 9.4367 4.6553 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 9.1922 3.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 7.9293 3.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5523 7.6714 2.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1994 8.6679 1.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7463 9.9491 1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6567 10.2078 2.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1987 11.4452 2.8989 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3730 11.0157 0.7855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0254 10.7167 -0.4361 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1812 9.4402 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4457 8.8408 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6079 7.5662 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 6.8504 -1.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2407 7.4453 -1.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0783 8.7347 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1741 6.7555 -2.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6904 5.4736 -2.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8302 4.8271 -2.3561 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 3.5902 -2.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4490 2.4977 -3.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9176 1.3494 -3.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 1.2745 -3.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 2.3439 -3.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2476 3.5070 -3.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7070 4.6951 -2.8188 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9486 -0.0092 -4.0028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.8957 8.6752 6.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2735 7.9961 6.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6238 7.5327 4.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7174 7.1416 4.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1291 6.6836 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5014 8.4606 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6754 12.0443 3.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3864 12.0470 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2964 9.3888 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5863 7.1091 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1022 9.1967 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 6.2427 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5036 2.5530 -2.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1591 0.3712 -4.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6776 2.2763 -3.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 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 34 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 36 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 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 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 39 1 0 0 0 0 18 40 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 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 41 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 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 M END > ZINC03970009 $$$$ ZINC03970158 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 4.3265 5.2593 -5.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6389 4.1688 -4.6948 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7756 3.9276 -3.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 4.7241 -3.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7691 4.4855 -2.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9958 3.4537 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 2.6400 -1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0221 2.8852 -2.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1238 2.1061 -2.9377 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3713 1.5382 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9373 1.6195 0.4324 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4166 2.7946 0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1877 3.9617 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6733 5.1383 1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 5.1848 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 4.0213 1.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1150 2.8296 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 4.0640 2.3537 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 6.4584 2.3376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 7.6432 2.3878 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7630 8.7303 2.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 10.0517 2.9844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 11.0443 3.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8067 10.8070 3.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 9.5301 3.8553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5594 8.5203 3.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7970 6.7872 3.0231 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 5.3416 -6.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3583 5.0843 -6.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2893 6.1839 -4.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 5.5353 -4.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8972 5.1119 -2.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 3.2732 -0.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9779 1.3206 -3.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9118 0.6614 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 3.9316 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2735 6.0357 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5191 1.9293 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7381 3.8960 3.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2617 10.2743 2.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 12.0428 3.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3997 11.6117 4.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3351 9.3286 4.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 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 33 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 34 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 12 17 2 0 0 0 0 12 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 37 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 38 1 0 0 0 0 18 39 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 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 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 43 1 0 0 0 0 26 27 1 0 0 0 0 M END > ZINC03970158 $$$$ ZINC03972754 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 0.3796 6.7051 -0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 5.5182 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 5.1377 1.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2756 4.0493 1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9026 3.3321 1.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9320 3.7133 1.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 4.8134 0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1049 3.0091 1.0428 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 1.7690 0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 1.0561 0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -0.1947 -0.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 -0.8372 -0.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 -0.7760 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0788 -2.0186 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 -2.4353 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0522 -3.5240 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3021 -3.9087 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9209 -3.2270 0.9124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 -2.1458 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0335 -1.7489 1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8942 -1.4815 2.5374 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1510 -3.6152 1.3391 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4624 0.5949 0.6421 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 1.6646 -0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7066 2.6660 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5232 3.2636 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 2.8662 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 1.8653 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 1.2676 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6673 1.4305 1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 6.3737 -1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2911 7.4214 -0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3434 7.1787 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3687 5.6933 1.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0710 3.7580 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 2.4801 2.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5463 5.1109 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4686 -2.7007 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 -4.0589 -1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8001 -4.7455 -0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5394 -0.9110 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6957 -1.8373 3.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1321 -4.2758 2.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5572 2.9773 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 4.0424 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 3.3354 -0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1398 0.4891 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 2.0329 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 1.5646 0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 0.3796 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 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 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 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 23 1 0 0 0 0 14 15 1 0 0 0 0 14 38 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 39 1 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 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 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 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC03972754 $$$$ ZINC03972757 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 0.0924 -0.7074 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -0.3543 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.9014 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.5829 -2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 0.2835 -2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 0.8396 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 0.5135 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 1.7003 -0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 2.8742 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 3.4723 -2.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 4.6729 -2.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 5.2181 -3.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3931 5.3189 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 6.5289 -2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 7.4695 -3.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 7.6080 -3.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 8.4912 -3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 9.2454 -4.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 9.1132 -5.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 8.2350 -4.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 9.8538 -6.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 10.1147 -5.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 4.0808 -1.5376 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 2.8039 -2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 2.6593 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 1.9998 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 1.4837 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 1.6261 -3.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 2.2897 -3.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 1.0626 -5.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -1.5859 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.1300 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -0.9218 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 -1.5804 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -1.0169 -3.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 0.5310 -3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 0.9396 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 6.7999 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 7.0229 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 8.5975 -3.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3025 8.1355 -5.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 10.7074 -6.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 11.0056 -4.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 3.0624 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 1.8867 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 0.9687 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 2.4045 -4.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 1.8158 -5.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 0.7799 -5.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 0.1846 -4.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 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 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 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 23 1 0 0 0 0 14 15 1 0 0 0 0 14 38 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 39 1 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 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 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 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC03972757 $$$$ ZINC03974412 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 7.2320 0.7310 -1.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 1.4182 -1.3546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 0.6652 -1.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -0.7045 -1.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 -1.4787 -1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5707 -0.8950 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 0.4870 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6426 1.2708 -1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 2.6137 -0.8948 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1750 1.1147 -0.7874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0850 0.5467 -1.2223 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -0.4678 -2.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8486 -0.2783 -3.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9233 -1.3029 -4.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3191 -2.5188 -3.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3675 -2.7178 -2.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 -1.6967 -1.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -3.9502 -2.5481 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1413 -3.9975 -1.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 -2.9806 -1.4013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -5.2848 -1.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3092 -6.4536 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9677 -7.6532 -2.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 -7.6990 -1.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7061 -6.5408 -0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0531 -5.3367 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8102 -8.8766 -1.2337 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1784 0.2306 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0541 1.4466 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -0.0085 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9007 -1.1710 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8630 -2.5457 -1.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -1.5040 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 2.8937 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 2.0461 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3222 0.6699 -3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -1.1547 -5.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3811 -3.3170 -4.7241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9742 -1.8508 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 -4.7708 -2.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3780 -6.4182 -2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5516 -8.5583 -2.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6397 -6.5821 -0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4743 -4.4352 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 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 33 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 9 34 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 12 17 2 0 0 0 0 12 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 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 39 1 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 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 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 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 43 1 0 0 0 0 26 44 1 0 0 0 0 M END > ZINC03974412 $$$$ ZINC03974608 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 3.1765 9.6255 -5.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 9.0534 -4.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 8.2734 -3.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 8.0648 -3.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 7.2718 -2.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 6.6815 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 6.8828 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 7.6902 -2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 7.8976 -2.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 6.2555 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 6.0050 0.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 6.4868 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 7.8618 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 8.3513 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 7.4841 1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 6.1041 1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 5.6081 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 5.1795 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 5.5408 2.8726 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 4.4301 3.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 4.2163 3.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 2.9347 4.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 1.8559 3.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 2.0518 3.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 3.3349 3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 3.8411 2.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 7.9722 2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 7.0197 -2.2738 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 10.2228 -6.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 8.8294 -6.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 10.2605 -4.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 8.5228 -4.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 6.0638 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 7.2357 -3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 6.0024 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 8.5422 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 9.4141 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 4.5463 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 5.0528 4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 2.7683 4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 0.8551 4.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 1.2067 3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 8.1898 3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 5 6 1 0 0 0 0 5 28 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 10 1 0 0 0 0 8 9 1 0 0 0 0 9 34 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 12 17 2 0 0 0 0 12 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 37 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 19 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC03974608 $$$$ ZINC03976503 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 0.1757 12.4871 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2607 11.4665 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0816 10.0947 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 9.5496 -0.1843 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 8.2684 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0690 7.9986 -0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 9.0434 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5843 10.3296 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2185 10.5887 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 11.7251 -0.0357 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5933 6.3569 -0.7654 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 9.3902 0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1944 10.0025 0.2165 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 8.0429 0.1894 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3585 7.3435 0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3599 6.0439 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 5.3052 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3051 4.3454 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4982 4.0974 -1.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 3.1985 -2.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1176 2.5140 -2.6627 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9226 2.7310 -1.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5328 3.6551 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 3.9052 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9508 4.8011 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 5.5051 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4054 6.3908 2.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 12.6546 1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4500 13.4237 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 12.1213 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0447 7.4588 -0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0494 8.8298 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2944 11.1426 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 7.5576 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 5.5069 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 4.6185 -1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7051 3.0111 -3.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4197 1.8035 -3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8558 2.1961 -1.4894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 3.3792 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5896 4.9720 2.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0432 5.9899 3.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 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 11 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 33 1 0 0 0 0 9 10 2 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 34 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 35 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 36 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 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 24 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 41 1 0 0 0 0 26 27 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC03976503 $$$$ ZINC03977428 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 12.0512 -2.5898 4.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6530 -2.7988 4.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8819 -3.8402 4.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6027 -4.0435 4.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0794 -3.1954 3.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8638 -2.1427 2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1495 -1.9533 3.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1077 -1.5070 1.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9145 -2.1280 1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8873 -3.1341 2.4139 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8023 -1.7358 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 -2.4563 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -2.0793 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 -0.9847 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 -0.2698 -1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9427 -0.6372 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 0.0672 -0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -2.7835 -0.1325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 -2.1699 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -0.7670 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -0.2578 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 1.0587 1.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 1.8801 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 1.3894 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 0.0688 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -0.4138 -0.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8213 1.7446 2.6413 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.0220 -1.9192 5.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4736 -3.5483 4.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6694 -2.1506 3.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2877 -4.4957 5.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0062 -4.8553 4.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7561 -1.1447 2.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4953 -3.3034 1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9091 -0.6961 -1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 0.5768 -1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7539 -0.2618 -0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 -2.6920 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -0.8945 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 2.9101 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6393 2.0361 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -0.7206 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 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 33 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 34 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 38 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 39 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 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03977428 $$$$ ZINC03977429 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 1.9147 4.4130 -2.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 3.6622 -1.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2975 4.3033 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 3.6060 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0659 2.2588 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1083 1.6330 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 2.3329 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 1.6452 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 1.5722 0.4149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5195 4.2813 -0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5276 5.5706 -0.0165 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3521 6.2718 -0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3005 5.8896 0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8866 6.5900 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0428 7.6852 -0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0061 8.0804 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2046 7.3705 -0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1586 9.2468 -1.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 10.0329 -1.9196 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2140 11.0706 -2.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 11.9861 -3.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 12.9863 -3.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9328 13.1518 -4.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1176 12.2793 -4.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 11.2653 -3.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0080 9.9444 -2.9339 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 8.3740 -0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 4.2282 -3.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8192 5.4805 -2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9035 4.0732 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 5.3414 -1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 0.5966 -0.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0910 1.7665 -1.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1466 0.5839 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 2.0876 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9448 1.6807 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 3.7091 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4175 5.0406 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6966 6.2879 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 7.6708 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1964 11.8887 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9308 13.6698 -4.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8363 13.9544 -5.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0421 12.3939 -4.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 9.1038 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 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 9 1 0 0 0 0 6 7 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 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 12 17 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 18 26 1 0 0 0 0 18 19 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 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC03977429 $$$$ ZINC03977474 -OEChem-08230709463D 45 48 0 0 0 0 0 0 0999 V2000 0.6446 10.7231 -6.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 9.9933 -5.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 10.5845 -4.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 9.9183 -3.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7363 8.6851 -3.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6008 8.0565 -3.7552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9354 8.7729 -4.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 6.8455 -3.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 6.2814 -2.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 7.4962 -1.9819 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7794 4.9744 -1.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 4.5500 -0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4522 3.3412 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3835 2.5281 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 2.9508 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7113 4.1624 -2.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1878 1.3189 0.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0099 1.0066 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 2.0094 0.6824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2792 1.7503 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2807 2.6930 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 3.9047 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 4.1725 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8731 3.2313 1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3010 3.4894 1.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0832 4.8293 0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 0.4397 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 11.3486 -5.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3437 11.3487 -6.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1884 10.0000 -6.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 11.5551 -4.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0507 10.3640 -3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 8.3448 -5.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4728 5.1778 -0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1232 3.0132 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3042 2.3213 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 4.4908 -2.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1771 0.0092 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2191 2.4922 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7449 5.1145 1.8670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 3.9967 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 4.7434 1.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9126 -0.2875 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1800 0.5865 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5379 0.0721 -1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 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 33 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 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 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 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 38 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 27 1 0 0 0 0 21 22 1 0 0 0 0 21 39 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 40 1 0 0 0 0 24 25 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > ZINC03977474 $$$$ ZINC03977504 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 9.0053 3.9695 3.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1528 2.7552 3.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8028 2.7785 3.8819 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 1.6751 3.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 0.5332 3.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9272 0.5048 2.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7188 1.6299 3.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -0.7229 2.2415 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0659 -1.4144 2.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0616 -0.6754 2.7443 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 -2.7976 1.7422 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0476 -3.4695 1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9279 -4.7501 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6887 -5.3993 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5678 -4.7380 1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6875 -3.4428 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6033 -2.7956 2.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 -6.6813 0.3556 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9119 -6.9668 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2251 -5.8867 -1.8185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6304 -4.6279 -1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9269 -3.6188 -2.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8129 -3.8415 -3.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4094 -5.0813 -3.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1256 -6.1096 -2.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7131 -7.3247 -3.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2776 -5.2914 -4.7876 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5276 -4.1892 -5.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4261 3.9068 4.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8131 4.0122 3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3934 4.8678 3.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3691 3.6686 4.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9584 1.7013 3.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7703 1.6169 2.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0064 -2.9736 1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7927 -5.2643 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6113 -5.2384 1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1002 -2.3027 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9604 -7.9969 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9395 -4.4479 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -2.6487 -2.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0394 -3.0438 -4.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2039 -7.9440 -3.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2358 -4.4910 -6.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5935 -3.8762 -6.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9443 -3.3596 -5.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 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 34 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 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 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 37 1 0 0 0 0 16 17 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 39 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 40 1 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 42 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03977504 $$$$ ZINC03980705 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 12.0568 -2.5635 4.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6572 -2.7840 4.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8957 -3.8291 4.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6125 -4.0439 4.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0776 -3.2116 3.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8449 -2.1525 2.5636 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1426 -1.9470 3.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0745 -1.5235 1.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9143 -2.1276 1.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8865 -3.1626 2.4377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8021 -1.7354 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 -2.4563 0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 -2.0793 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7181 -0.9846 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8964 -0.2694 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -0.6366 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1022 0.0685 -0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3910 -2.7835 -0.1325 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2645 -2.1699 0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2685 -0.7671 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3565 -0.2578 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3534 1.0587 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 1.8801 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 1.3894 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1812 0.0688 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -0.4137 -0.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8212 1.7446 2.6413 Br 0 0 0 0 0 0 0 0 0 0 0 0 12.0278 -1.8907 5.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4876 -3.5182 4.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6674 -2.1223 3.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3104 -4.4795 5.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0258 -4.8594 4.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7396 -1.1347 2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4955 -3.3036 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9093 -0.6965 -1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0074 0.5772 -1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7536 -0.2600 -0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3282 -2.6919 -0.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1976 -0.8945 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 2.9100 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 2.0361 0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -0.7206 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 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 33 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 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 38 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 39 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 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03980705 $$$$ ZINC03980706 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 6.4300 9.5261 2.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3895 8.4880 1.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2650 8.8479 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3039 7.9091 0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 6.5960 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5954 6.2270 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5608 7.1884 2.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4733 4.9013 2.1580 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3582 4.4658 1.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7159 5.4757 1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8733 3.0729 1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6650 2.7212 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2147 1.4046 1.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9724 0.4436 1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1698 0.7919 2.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 2.1001 2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8045 2.4382 2.9556 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0286 1.0530 0.5882 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0104 0.0671 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2395 -0.5522 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 0.1910 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -0.3934 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6032 -1.7158 -1.6068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4380 -2.4645 -1.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 -1.8915 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1079 -2.6242 -1.1143 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4559 -3.7619 -1.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7107 -4.2872 -2.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 9.5589 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9533 10.5022 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9121 9.2681 3.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1412 9.8706 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4315 8.1971 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4381 6.9132 2.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 3.4662 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 -0.5755 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 0.0445 2.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 2.7236 3.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9607 -0.2949 -0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 1.2222 -0.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5071 0.1823 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -2.1653 -1.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4427 -2.5240 -1.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0704 -3.7079 -3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 -4.2257 -1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 -5.3285 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 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 34 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 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 39 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 40 1 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 42 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC03980706 $$$$ ZINC03980851 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -1.0062 -0.5862 1.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2313 0.1473 1.3344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6783 1.2418 2.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 1.9214 1.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5102 1.4931 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 0.3841 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9136 -0.2798 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 -1.6565 -0.6818 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7860 -0.0852 -1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7182 2.2058 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 3.4886 -0.1681 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 4.1472 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 3.7394 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 4.4021 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0384 5.4768 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 5.8938 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2958 5.2317 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 6.9818 1.6214 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9280 7.8051 1.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 7.6565 1.3239 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 8.8888 2.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5451 9.0657 3.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 10.0752 4.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4641 10.9187 4.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6756 10.7526 4.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8330 9.7433 3.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 2.9968 2.3445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8825 -0.1455 1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9289 -1.6361 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1022 -0.5075 2.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1382 1.5707 2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 0.4190 -2.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 0.1484 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 -1.1623 -1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 1.6667 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5559 2.9032 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5988 4.0832 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 5.9943 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1048 5.5540 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 7.1437 2.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2852 8.4108 3.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5400 10.2105 4.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 11.7100 5.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 11.4145 4.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7791 9.6147 2.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9346 2.7879 2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 1 0 0 0 0 4 27 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 9 1 0 0 0 0 7 8 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 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 12 17 2 0 0 0 0 12 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 37 1 0 0 0 0 15 16 2 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 39 1 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 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 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 25 2 0 0 0 0 24 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC03980851 $$$$ ZINC03983084 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 4.0389 9.3484 -4.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6253 8.3749 -3.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 7.9597 -3.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9191 7.0650 -2.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8402 6.5790 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 6.9910 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 7.9019 -2.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8543 8.3137 -2.7754 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1621 6.4778 -0.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7856 6.1285 0.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5153 6.4073 0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0541 7.7277 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7759 8.0132 1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 6.9932 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3889 5.6662 1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 5.3765 1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4982 4.5793 2.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7292 4.7429 2.6238 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2417 3.5297 2.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4768 3.1078 3.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6956 1.7697 3.6918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6981 0.8390 3.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 1.2410 2.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 2.5840 2.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8287 3.2744 2.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3201 7.2806 2.1705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1151 6.5073 -2.4290 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 10.3615 -4.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0472 9.1096 -5.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3478 9.2782 -5.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 8.3353 -4.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5317 5.8811 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4015 7.7804 -3.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1995 6.3902 -1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 8.5263 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4256 9.0348 1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0378 4.3565 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2569 3.8283 3.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 1.4424 4.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -0.2080 3.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 0.5104 2.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3850 7.4630 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 32 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 33 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 16 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 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 17 1 0 0 0 0 16 37 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 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 2 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03983084 $$$$ ZINC03983412 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 11.5899 3.9829 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7491 2.8524 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2671 2.0094 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5113 0.9717 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2142 0.7682 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6940 1.6243 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4699 2.6633 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4406 1.1900 -0.9652 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1966 0.1207 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 -0.1355 0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 -0.6451 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8824 -0.2756 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7145 -0.9815 -0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 -2.0803 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -2.4554 0.7071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7947 -1.7449 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8162 -2.1070 1.5102 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 -2.7832 -0.1327 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -2.1693 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 -0.7674 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 -0.2579 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3544 1.0582 1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 1.8796 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1959 1.3892 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1810 0.0687 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 -0.4136 -0.4479 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8226 1.7442 2.6416 Br 0 0 0 0 0 0 0 0 0 0 0 0 11.4253 4.8753 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6429 3.7044 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3099 4.1867 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2698 2.1678 0.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9192 0.3181 1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0738 3.3242 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 0.5711 -1.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9033 -0.6914 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4921 -3.3002 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7966 -1.6789 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 -2.6914 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1992 -0.8943 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 2.9094 1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6395 2.0358 0.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -0.7207 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 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 33 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 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 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 36 1 0 0 0 0 16 17 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 38 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 39 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 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC03983412 $$$$ ZINC03983523 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 -2.3269 5.5174 0.8054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 4.0117 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 3.3142 0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1759 1.9165 0.6058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 1.2352 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4844 1.9546 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4732 3.3356 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0601 1.0450 1.8206 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.3549 -0.1208 1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0415 1.1658 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9118 1.6733 -0.5615 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 2.8252 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5499 2.9130 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 4.0608 -2.6741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0195 5.1570 -2.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 5.0779 -1.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4902 3.9162 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 6.1404 -1.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3039 6.3955 -3.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 6.5757 -4.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3384 7.8303 -4.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 8.5514 -5.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8723 9.8420 -5.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7063 10.4301 -5.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1476 9.7302 -4.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 8.4297 -4.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 7.5100 -3.3475 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 5.8397 -0.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0301 5.9100 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 5.8915 1.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 3.8458 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3659 3.8909 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 -0.4838 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 0.1921 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 2.0691 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7512 4.1225 -3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 3.8508 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8464 6.7514 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 8.0983 -5.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 10.4003 -6.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 11.4432 -5.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0537 10.1950 -4.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 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 9 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 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 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 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 37 1 0 0 0 0 18 38 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 21 26 2 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 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 42 1 0 0 0 0 26 27 1 0 0 0 0 M END > ZINC03983523 $$$$ ZINC03987678 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 -1.7851 8.3595 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2107 7.7116 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3536 6.9316 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7465 6.3307 2.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9950 6.5200 3.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 7.3131 3.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 7.9038 2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9031 7.5551 4.7044 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4132 5.8844 4.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 5.9644 5.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 5.2158 4.6387 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0293 4.7045 5.8638 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0951 3.9637 5.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 3.7087 4.6789 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2416 3.9636 4.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5543 3.6085 3.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4141 3.1055 2.6304 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 3.1679 3.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1037 2.7748 3.2598 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3550 2.6196 1.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2164 2.8256 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1594 2.3413 -0.7424 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2389 1.6614 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3761 1.4588 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4372 1.9361 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1849 4.5487 5.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1192 7.6874 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2634 9.2920 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6648 8.5678 -0.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9371 6.7898 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6363 5.7192 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5724 8.5172 2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1126 5.0885 3.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4161 3.5345 6.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9482 1.8322 3.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3746 3.3604 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2723 2.4974 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1937 1.2876 -2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2176 0.9272 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3257 1.7776 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1895 5.6349 5.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1905 4.1654 5.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8571 4.2690 6.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 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 32 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 33 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 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 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 20 1 0 0 0 0 18 19 1 0 0 0 0 19 35 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 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC03987678 $$$$ ZINC03987731 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 -0.9009 1.0452 -6.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6784 1.7831 -5.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 1.0754 -4.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1496 1.7447 -3.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1084 3.1391 -3.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3476 3.8478 -4.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6369 3.1661 -5.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 4.0450 -6.7663 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 3.8619 -2.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7639 5.0688 -2.5646 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6871 3.1835 -1.8378 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4910 3.8778 -0.9242 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1896 3.2239 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1801 1.7510 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3083 0.9049 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8938 -0.3326 -0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4988 -0.3450 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 0.9348 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7739 1.3432 0.1422 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 -1.4886 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4380 -1.4894 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 -2.6164 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0975 -3.7469 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3471 -3.7509 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1451 -2.6252 0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7431 1.3537 -0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5254 0.9136 -7.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0129 1.6191 -6.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6021 0.0691 -6.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -0.0033 -4.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 1.1910 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3151 4.9267 -4.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7175 2.2146 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7775 3.7601 0.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 1.3885 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0839 -0.6082 -1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 -2.6161 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -4.6285 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6996 -4.6352 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1209 -2.6289 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0142 1.4624 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3907 0.6120 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8622 2.3112 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 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 32 1 0 0 0 0 7 8 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 33 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 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 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 20 1 0 0 0 0 18 19 1 0 0 0 0 19 35 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 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC03987731 $$$$ ZINC04004693 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 11.5899 3.9832 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7492 2.8524 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2676 2.0089 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5119 0.9712 0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2143 0.7684 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6939 1.6247 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4698 2.6637 -1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4404 1.1905 -0.9653 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1966 0.1209 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2420 -0.1355 0.5640 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 -0.6449 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8823 -0.2752 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7146 -0.9814 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5644 -2.0801 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -2.4552 0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7950 -1.7450 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8166 -2.1071 1.5094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 -2.7831 -0.1328 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2653 -2.1693 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2692 -0.7674 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3579 -0.2579 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 1.0584 1.6672 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2769 1.8798 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 1.3891 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1811 0.0686 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 -0.4138 -0.4477 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 1.6883 2.5617 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11.4255 4.8753 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6428 3.7046 -1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3093 4.1876 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2706 2.1668 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9201 0.3172 1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0734 3.3248 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 0.5720 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9034 -0.6915 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4925 -3.3003 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7969 -1.6792 2.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 -2.6913 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1995 -0.8943 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2825 2.9095 1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6396 2.0357 0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6085 -0.7210 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 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 33 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 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 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 36 1 0 0 0 0 16 17 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 38 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 39 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 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 42 1 0 0 0 0 M END > ZINC04004693 $$$$ ZINC04004717 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -6.2184 3.3739 -2.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 3.4567 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1978 3.7316 -1.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 3.8144 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2412 4.0776 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2361 3.1321 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2185 1.7438 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 1.1830 1.7812 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 3.1467 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0247 3.8471 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 5.1645 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6401 5.3073 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3538 6.6034 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7893 7.9728 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8644 8.7245 0.0813 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 8.0222 0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6503 6.8299 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 8.3640 0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 9.6735 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0135 10.5130 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 10.0886 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2957 9.1269 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 9.5211 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9418 10.8667 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 11.8253 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 11.4451 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3673 12.6495 0.0736 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.0258 4.3178 -3.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7061 2.5669 -3.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2906 3.1781 -2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8955 2.5128 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 4.2638 -0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0052 4.6755 -1.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6855 2.9246 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 2.8705 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1946 4.6215 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 1.1896 0.0184 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 2.1201 1.2444 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1228 3.6852 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2481 7.6941 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0444 8.0765 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 8.7780 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 11.1693 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 12.8734 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 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 3 35 1 0 0 0 0 4 5 1 0 0 0 0 4 36 1 0 0 0 0 4 37 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 38 1 0 0 0 0 8 9 1 0 0 0 0 8 39 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 1 0 0 0 0 12 13 2 0 0 0 0 13 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 19 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 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 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 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC04004717 $$$$ ZINC04031691 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -6.0095 -0.7928 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8487 0.1739 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 1.2114 1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0469 0.8827 -0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 -0.5940 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 -1.7961 0.7783 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3882 0.0552 0.4172 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1829 -0.6587 0.3946 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 0.0077 0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 1.3156 0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1196 1.9977 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 3.3877 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3088 4.0338 -0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5140 3.3349 -0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5435 1.9824 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3468 1.2885 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3153 -0.1156 -0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -0.6971 0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5627 -0.9124 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -2.1215 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7796 -2.8569 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8959 -2.4033 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 -1.2076 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6919 -0.4602 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1308 4.2737 -0.8831 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.8684 -1.2978 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9473 -0.2374 0.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0400 -1.5320 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9789 1.9001 1.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7436 1.7668 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6647 0.7064 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0773 0.1436 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9846 1.4381 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 1.5714 -0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3849 1.0166 0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -1.6202 0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 3.9425 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3120 5.1043 -0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 1.4513 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7402 -2.4791 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8207 -3.7909 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8059 -2.9848 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7261 -0.8589 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6586 0.4732 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 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 29 1 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 32 1 0 0 0 0 4 33 1 0 0 0 0 4 34 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 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 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 16 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 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 39 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 19 24 2 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > ZINC04031691 $$$$ ZINC04063497 -OEChem-08230709463D 48 50 0 1 0 0 0 0 0999 V2000 -6.7696 0.8859 -4.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7302 0.9553 -2.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 -0.4516 -2.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2883 -0.3933 -1.5727 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 0.6636 -1.6246 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 -0.0199 -2.6614 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 2.0107 -2.3077 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5917 1.8829 -3.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 1.0230 0.0616 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1986 0.0905 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2501 1.9147 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 1.3623 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1290 2.1799 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9745 3.5503 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2923 4.1030 -0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4046 3.2854 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1655 4.4258 -0.2278 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2817 3.9387 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 5.6332 -0.3115 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.5208 1.6982 0.8172 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 0.9888 1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -0.3864 1.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8389 -1.0848 2.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7331 -0.4148 3.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8916 0.9580 3.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 1.6588 2.5909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4548 -1.1041 4.5723 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3892 1.5138 -1.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5941 0.2432 -3.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1473 1.8871 -4.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3077 0.4780 -4.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6874 -0.8341 -3.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 -1.1086 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0847 1.4628 -4.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9951 2.8640 -3.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1375 0.2916 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 1.7480 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 5.1737 -0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 3.7173 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7064 2.6370 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4177 -0.9090 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7159 -2.1536 2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5879 1.4789 4.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 2.7278 2.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3045 -1.4293 4.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6364 1.6366 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8419 2.4798 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1587 0.8228 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 8 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 32 1 0 0 0 0 3 33 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 5 9 1 0 0 0 0 7 8 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 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 36 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 17 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 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 40 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 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 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 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M CHG 2 17 1 19 -1 M END > ZINC04063497 $$$$ ZINC04129386 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -5.9639 -2.2375 2.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 -2.7753 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1850 -2.5697 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -2.0373 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7820 -2.7341 1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 -2.0647 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5957 -0.6814 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 0.0163 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9880 -0.6661 0.9504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3245 0.0425 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 -0.5671 0.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3314 1.3782 0.3454 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 2.0766 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 3.3603 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1781 4.0476 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 3.4601 0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1594 2.1778 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9669 1.4883 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 1.4431 -1.2784 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 4.1597 -0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8651 4.9869 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 5.1898 1.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 5.6422 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6899 6.4987 1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9586 6.8820 1.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1603 6.2508 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0859 5.5001 -0.1303 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 -1.1741 2.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9014 -2.7713 2.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3145 -2.3840 3.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0696 -3.8388 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6931 -2.9529 -0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1225 -3.1035 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3889 -1.5063 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7806 -3.8044 1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 -2.6099 0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8139 1.0872 0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9245 -0.1282 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 1.8550 0.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1362 3.8192 1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 5.0440 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8818 0.4920 -0.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0343 4.0491 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2129 6.8195 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6444 7.5554 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0443 6.3339 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 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 35 1 0 0 0 0 6 7 1 0 0 0 0 6 36 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 37 1 0 0 0 0 9 38 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 39 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 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 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 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 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 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 M END > ZINC04129386 $$$$ ZINC04135573 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -5.9017 9.0950 3.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6065 8.6786 2.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4444 7.1598 2.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6627 9.1005 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3411 8.8015 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1426 7.6465 -0.3847 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8797 7.3267 -0.9003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6413 6.0678 -1.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 5.5846 -1.9292 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 4.3193 -2.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6762 3.6798 -2.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5996 2.3777 -3.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5709 1.6434 -3.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6882 2.2391 -2.7107 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 3.5406 -2.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 4.6768 -1.5261 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 9.8133 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 10.0234 1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 11.1308 0.7949 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 11.7227 1.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 12.7727 0.8349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9146 13.2326 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1644 12.6495 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8477 11.6034 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 10.7856 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 10.8972 -1.9434 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 9.3256 2.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7489 8.6102 2.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8616 8.7945 4.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0172 10.1770 2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7593 9.1634 2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4043 6.8593 3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2916 6.6750 1.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 6.8632 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8669 10.1693 0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4546 8.5486 0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1732 7.9913 -0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6027 4.2234 -3.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4701 1.9129 -3.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6104 0.6185 -3.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6081 1.6820 -2.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9351 11.3667 2.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 13.2312 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4490 14.0490 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4665 13.0123 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5317 9.6747 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 32 1 0 0 0 0 3 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 1 0 0 0 0 4 35 1 0 0 0 0 4 36 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 37 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 10 15 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 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 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 27 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 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 27 46 1 0 0 0 0 M END > ZINC04135573 $$$$ ZINC04147406 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 -2.7234 -5.9752 -0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -4.9681 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6119 -4.9999 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -4.0804 -1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4552 -3.1179 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5434 -3.0944 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5696 -4.0159 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 -2.1274 -0.4557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8471 -2.5332 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7635 -1.0044 -0.3647 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4087 0.1367 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2719 -0.6970 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 -0.0227 -0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0036 1.3014 -0.5688 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1100 2.0203 -0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2983 1.4507 -0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -0.7406 -0.6004 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 -0.1606 -0.1446 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4582 -0.8345 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -0.2244 0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 -0.9463 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 -0.3673 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0690 0.9284 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8906 1.6489 1.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 1.0805 0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 1.7883 0.8547 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2422 -1.0689 0.6513 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4151 -0.4108 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4421 -6.8558 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 -5.5340 -0.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9139 -6.2643 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6429 -5.7461 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -4.1063 -2.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -2.3540 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 -3.9961 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2298 -3.5427 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0409 3.0980 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1620 -1.6456 -0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4624 -1.8421 -0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9146 -1.9539 -0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9871 1.3751 1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8908 2.6560 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 2.3101 0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5938 0.4904 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2709 -1.0796 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2754 -0.1410 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 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 34 1 0 0 0 0 7 35 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 36 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 13 14 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 39 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 40 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 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC04147406 $$$$ ZINC04154926 -OEChem-08230709463D 48 52 0 0 0 0 0 0 0999 V2000 -5.5006 6.2087 -3.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8981 7.1829 -4.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5337 7.3918 -4.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 6.6248 -3.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 5.6371 -2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7435 5.4325 -2.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 4.8148 -1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2679 5.0044 -1.7538 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4937 4.2227 -0.8865 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8721 4.4247 -0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7485 3.4542 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3810 2.1655 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3888 1.4049 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 2.3590 0.5495 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1313 3.7726 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 4.8994 -0.6791 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7528 5.7671 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4486 5.5357 -1.2576 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 7.0486 -1.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6348 7.3398 -1.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0654 8.5474 -2.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1372 9.4243 -2.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 9.1242 -2.7716 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 7.9851 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 0.0482 1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 -0.2111 1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0541 0.1508 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 1.6667 0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4184 6.8294 -3.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5674 6.0529 -3.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4976 7.7834 -5.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 8.1539 -4.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2166 4.6702 -2.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 4.0545 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 3.5399 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3371 6.6385 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1143 8.8045 -2.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 10.3695 -3.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3379 7.7750 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8835 0.0139 2.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 -0.7080 0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5198 0.4061 2.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -1.2633 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -0.1979 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -0.3286 -0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5646 1.9106 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 2.1408 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9045 6.2973 -4.0788 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 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 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 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 10 18 2 0 0 0 0 10 11 1 0 0 0 0 11 15 2 0 0 0 0 11 12 1 0 0 0 0 12 28 1 0 0 0 0 12 13 2 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 16 17 2 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 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > ZINC04154926 $$$$ ZINC04160462 -OEChem-08230709463D 53 57 0 0 0 0 0 0 0999 V2000 5.2350 3.8648 -3.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4345 2.5108 -3.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.6200 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7799 2.0853 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5804 3.4457 -0.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8084 4.3313 -1.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 1.1855 0.0715 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -0.1408 -0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 -1.0804 -0.3567 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 -0.7276 -0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0640 0.0521 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4691 -0.1727 1.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4240 -1.0907 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8035 -1.2773 3.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7854 -2.2072 3.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1158 -2.3666 4.9186 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4815 -1.5958 5.9013 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5170 -0.6694 5.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1650 -0.5043 4.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1970 0.4081 3.8476 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8706 1.4014 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8592 0.5752 2.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 1.3974 2.2676 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9921 -1.9417 7.1183 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2258 -2.6287 6.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0186 -3.1900 5.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9724 -2.1450 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 -2.4163 -1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6092 -3.8124 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 -3.7761 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2695 -3.0097 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 4.5589 -3.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7677 2.1496 -4.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3648 0.5626 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2470 3.8107 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6530 5.3893 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 1.5164 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8722 -0.2641 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8593 1.1109 -0.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8932 -1.6709 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2784 -2.7997 2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0347 -0.0764 6.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0600 -1.9273 6.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4000 -3.4162 7.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0223 -2.4280 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4841 -1.6638 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9680 -2.4353 -2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3453 -4.6012 -1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7577 -3.9403 -2.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0556 -4.7875 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2001 -3.2432 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 -3.7128 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8442 -2.3746 1.2867 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 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 8 9 2 0 0 0 0 8 10 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 22 2 0 0 0 0 12 13 1 0 0 0 0 13 40 1 0 0 0 0 13 14 2 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 41 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 24 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 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 27 31 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > ZINC04160462 $$$$ ZINC04170720 -OEChem-08230709463D 47 50 0 0 0 0 0 0 0999 V2000 -6.9245 12.4620 4.5367 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6478 11.0951 3.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9032 11.1662 2.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6306 9.8199 1.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6008 9.1896 1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3193 7.9296 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1151 7.4052 0.6888 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 8.0478 1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4592 9.2276 1.9552 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6188 7.3163 1.6376 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.8327 5.7940 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5637 4.9832 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5221 5.5089 1.0710 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 3.6740 0.4188 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 2.9596 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 3.5596 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9625 2.8472 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0023 1.5366 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 0.9273 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 1.6336 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8184 0.8865 1.4314 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 1.7553 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8124 3.0657 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7852 3.7581 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9942 3.1508 -0.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 1.8541 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 1.1528 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2472 7.2695 -0.2376 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7426 12.4113 5.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2654 13.2072 4.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9627 12.7413 4.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3068 10.3499 4.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6096 10.8158 4.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 11.9114 1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9413 11.4455 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5612 9.6553 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0584 6.0443 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 5.2134 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2459 4.5832 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8630 3.3179 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 0.9874 0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1186 -0.0964 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5993 4.7716 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7494 3.6933 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1890 1.3878 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4702 0.1396 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0880 7.8094 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 32 1 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 3 35 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 36 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 8 10 1 0 0 0 0 8 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 2 0 0 0 0 12 14 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 39 1 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 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 21 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 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 M END > ZINC04170720 $$$$ ZINC04179372 -OEChem-08230709463D 48 51 0 0 0 0 0 0 0999 V2000 -2.3684 7.8750 0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3039 9.1938 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1198 9.8959 0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0071 9.2761 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0624 7.9530 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 7.2550 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 9.9843 -0.1647 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4128 9.3355 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4299 8.0666 0.4195 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5898 7.4439 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7326 8.0874 0.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7151 9.3545 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5552 9.9786 -0.1968 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9011 10.0225 -0.2441 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0488 11.1758 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5728 11.4542 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1825 10.0354 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0626 9.1449 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6078 6.1272 1.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4323 5.5235 1.4868 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 4.3042 1.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 3.6631 2.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 2.3648 2.9187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0897 1.7710 3.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 2.4554 3.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1533 3.7431 2.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0045 4.3517 2.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0379 5.6076 1.8449 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2956 7.3282 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1804 9.6751 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 10.9260 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 7.4694 -0.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3021 6.2251 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1941 10.9310 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4949 12.0386 0.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7205 10.9084 1.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8848 11.9622 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8463 12.0368 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4672 9.6949 1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0470 10.0268 -0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7925 8.3781 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3914 8.6777 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 5.6203 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3928 3.7591 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 1.8272 2.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1148 0.7671 3.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 1.9829 3.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 4.2726 2.7394 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 29 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 3 31 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 32 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 34 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 19 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 18 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 44 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 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 26 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC04179372 $$$$ ZINC04191773 -OEChem-08230709463D 45 47 0 0 0 0 0 0 0999 V2000 5.3248 0.3588 1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8720 0.1061 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -0.6421 -0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 -2.1069 -0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6225 -2.6092 -1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 0.0382 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -0.6743 -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 1.3940 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 2.1065 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 1.4303 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3029 2.1155 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3484 1.4945 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3196 3.4631 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5272 4.1406 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 3.5980 0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6130 4.5252 0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0233 5.6963 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 5.4768 0.0446 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 7.0132 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9351 8.1856 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5666 9.4118 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9487 9.4824 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7068 8.3256 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0879 7.0910 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0405 5.6398 0.0648 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5631 0.9356 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4719 -0.5947 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 0.9154 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6337 -0.4708 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7248 1.0595 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5299 -2.4620 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 -2.4840 0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 -3.6991 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -2.2541 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5028 -2.2321 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -1.7541 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -0.5573 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 3.1865 0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 1.9801 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 3.9585 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8564 8.1324 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 10.3192 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4376 10.4454 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7850 8.3878 0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 1 0 0 0 0 2 31 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 32 1 0 0 0 0 4 33 1 0 0 0 0 5 34 1 0 0 0 0 5 35 1 0 0 0 0 5 36 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 37 1 0 0 0 0 8 9 1 0 0 0 0 8 38 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 39 1 0 0 0 0 11 40 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 41 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 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 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 M END > ZINC04191773 $$$$ ZINC04220856 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 2.4950 1.0543 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1793 1.7888 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0434 2.9393 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1626 3.6117 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2376 3.1384 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1004 1.9830 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1082 1.3100 -0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2435 0.1851 -1.4867 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 3.8216 0.0461 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6156 3.1368 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 1.9240 -0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9241 3.8781 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0152 2.9244 -0.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2615 3.4278 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4320 4.6307 -0.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4193 2.5181 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2234 1.1340 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3044 0.2866 -0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5951 0.8086 -0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7916 2.1903 -0.6109 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7126 3.0398 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7579 -0.1050 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0490 0.4144 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1281 -0.4381 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9315 -1.8129 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6477 -2.3333 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5639 -1.4862 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.9973 -2.6503 -0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5108 0.3137 0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 0.5543 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3096 1.7638 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 3.3102 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 4.5077 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9361 1.6098 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4722 4.7880 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 4.4989 0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9189 4.5096 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2244 0.7298 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1537 -0.7828 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7909 2.5931 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8649 4.1089 -0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2029 1.4834 -0.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1279 -0.0365 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4981 -3.4029 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5657 -1.8915 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.3751 -2.8985 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 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 34 1 0 0 0 0 7 8 1 0 0 0 0 9 10 1 0 0 0 0 9 35 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 36 1 0 0 0 0 12 37 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 21 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 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 40 1 0 0 0 0 21 41 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 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 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 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC04220856 $$$$ ZINC04247210 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 -2.3765 13.3485 -3.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0671 13.6620 -2.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 12.6760 -1.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1784 12.9131 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6073 11.9121 0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 10.6678 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6789 10.4332 -1.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 11.4334 -2.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2204 9.6525 0.6944 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 8.3255 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7755 7.8090 -0.5717 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 6.5112 -0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 5.6693 0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7254 6.8514 1.0769 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0288 4.1965 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 3.5614 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2171 2.0980 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4342 1.4052 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 0.0249 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2314 -0.6754 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0287 -0.0032 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 1.3866 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1770 2.0404 0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2481 3.3793 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3362 3.9234 0.0656 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6128 -0.6526 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5406 -2.0797 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0825 12.5187 -3.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8194 14.2200 -4.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 13.0678 -4.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 13.8808 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3546 12.0967 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 9.4673 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 11.2497 -3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7679 9.8788 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5042 6.1103 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 4.1289 -0.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 1.9484 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2407 -1.7553 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8979 -0.5578 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9889 -2.4096 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 -2.4943 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0295 -2.4238 0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 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 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 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 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 15 24 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 37 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 38 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 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 26 27 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC04247210 $$$$ ZINC04267334 -OEChem-08230709463D 43 47 0 0 0 0 0 0 0999 V2000 -13.9787 -2.7768 1.5283 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8124 -1.8465 1.7414 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7769 -1.8172 0.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7064 -0.9662 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6706 -0.1390 2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7097 -0.1752 3.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7799 -1.0244 2.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5889 0.7233 2.3312 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.9483 1.2936 1.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8563 2.0340 1.2155 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3760 2.5028 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0331 2.2116 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3779 1.2175 -0.4395 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.1284 3.3479 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 2.2777 -0.1268 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.3173 3.3998 -0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3947 4.7037 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 5.2209 -0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 4.2142 -0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9959 3.0629 -0.2504 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1167 1.9875 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 0.6183 -0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2339 -0.2275 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0510 0.2859 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 1.6471 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 2.5053 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0788 3.8881 -0.3280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 4.5143 -0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7714 -3.7346 2.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8765 -2.3399 1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1316 -2.9288 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8056 -2.4602 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8983 -0.9435 0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6826 0.4631 3.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5904 -1.0496 3.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2861 0.9231 3.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8062 2.4999 -2.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0520 3.9039 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1754 4.0463 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3177 0.2143 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3902 -1.2935 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8930 -0.3812 -0.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2638 2.0440 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 4 5 1 0 0 0 0 4 33 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 34 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 36 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 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 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 27 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 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 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 43 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 M END > ZINC04267334 $$$$ ZINC04363649 -OEChem-08230709463D 44 46 0 0 0 0 0 0 0999 V2000 -0.0187 1.5258 0.0104 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 -1.3386 -0.4987 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -1.8492 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3907 -2.6762 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5588 -4.0633 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8456 -4.6076 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 -3.7760 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 -2.3990 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 -1.5839 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6187 -4.9503 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4606 -6.2390 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 -7.0820 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -8.4561 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3248 -9.4104 -0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9817 -10.6900 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -11.0297 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1002 -9.4104 -0.0392 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0146 -12.3926 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 -11.7443 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8236 -12.9370 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7956 -13.9165 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 -13.7121 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1793 -12.5284 -0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2121 -11.5440 -0.7890 C 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 -0.5289 1.8773 0.9072 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 0.6021 -2.2512 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9788 -5.6794 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9398 -4.1979 0.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1936 -1.3428 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -4.5281 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -6.7028 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1306 -12.7262 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 -12.3388 -0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6594 -13.0984 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 -13.0959 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 -14.8427 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7316 -14.4799 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0999 -12.3741 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3748 -10.6203 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 3 1 0 0 0 0 2 29 1 0 0 0 0 2 30 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 31 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 32 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 34 1 0 0 0 0 11 12 2 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 36 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 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 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 40 1 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 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > ZINC04363649 $$$$ ZINC04413957 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 -7.8277 12.0557 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5787 12.5882 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3861 13.9512 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2370 14.4408 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 13.5667 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4709 12.2033 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6233 11.7092 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8185 10.3276 0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7579 9.4960 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6327 9.9484 0.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9702 8.0040 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 7.3320 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6966 5.9841 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 5.3870 0.1099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4294 5.2355 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2053 5.9320 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 5.2618 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 3.8494 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 3.1397 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1882 1.7775 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0140 1.0745 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 1.7302 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2296 3.1345 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4483 3.8430 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 3.1751 0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1488 5.9525 0.0342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9946 16.1543 0.5769 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.6036 11.9217 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1725 12.7626 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6104 11.0975 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1311 14.6353 -0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3845 13.9514 1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 11.5217 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7170 9.9687 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5413 7.7145 -0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5188 7.7189 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 7.0120 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 3.6713 0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 1.2349 0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0005 -0.0054 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1328 1.1730 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9588 2.9832 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4767 6.1502 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 32 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 8 34 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 35 1 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 13 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 37 1 0 0 0 0 17 18 1 0 0 0 0 17 26 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 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC04413957 $$$$ ZINC04414247 -OEChem-08230709463D 43 45 0 1 0 0 0 0 0999 V2000 -3.2473 3.7498 1.5673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 4.1400 0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2156 3.8689 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 3.4122 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2156 4.0352 0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2377 2.0690 0.0192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0170 1.3839 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 0.2224 -0.7318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 -0.4542 -0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3929 0.0236 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 1.1807 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0508 1.8616 0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -0.8295 0.0177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 5.5724 0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 6.3485 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3321 5.8416 -0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1395 7.8096 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9536 8.3923 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7733 9.7399 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7811 10.5764 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6141 11.9692 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6025 12.7520 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7808 12.1908 -1.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9768 10.8433 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9794 10.0058 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 8.6068 -0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2871 8.0433 -1.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6214 10.2828 0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4251 2.6745 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6018 4.0208 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1976 4.2762 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0701 1.5769 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7026 -0.1514 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 -1.3573 -1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 1.5518 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9419 2.7649 1.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1773 7.7609 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7059 12.4186 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 13.8234 -0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5493 12.8329 -1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 10.4209 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9851 7.9491 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 10.3706 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 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 32 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 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 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 35 1 0 0 0 0 12 36 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 26 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 28 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 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > ZINC04414247 $$$$ ZINC04419234 -OEChem-08230709463D 42 45 0 0 0 0 0 0 0999 V2000 -7.8163 11.4621 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4374 11.8260 -0.4242 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5297 10.8155 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1730 11.1010 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2486 10.0795 -0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 8.7543 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0446 8.4715 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9613 9.5001 -0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 7.7375 -0.3093 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 6.5152 -0.2039 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2611 5.5110 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 5.6396 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 4.4411 -0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3368 3.4844 -0.0756 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 4.1341 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6841 3.4566 0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 2.1435 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 1.4275 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 2.1164 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0169 1.3924 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1864 2.1013 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3849 1.4195 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 0.0345 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -0.6743 -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 3.9100 -0.8165 -0.0407 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1541 6.8372 -0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0764 10.8114 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9920 10.9367 0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4322 12.3608 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 12.1253 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1939 10.3024 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3813 7.4487 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0171 9.2829 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 1.6182 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5047 0.3500 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1782 3.1813 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 1.9666 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2231 -1.7542 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9251 -0.5579 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6343 7.6793 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 6.8291 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 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 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 10 11 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 27 1 0 0 0 0 13 14 1 0 0 0 0 14 19 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 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 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 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 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 39 1 0 0 0 0 25 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > ZINC04419234 $$$$ ZINC04443959 -OEChem-08230709463D 46 50 0 0 0 0 0 0 0999 V2000 -4.9174 5.1440 -1.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8362 5.7786 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6274 5.1230 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4970 3.8187 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 3.1861 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7939 3.8498 -1.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2007 3.1091 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1105 3.7454 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0949 3.0898 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 1.7817 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1286 1.1436 -1.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 1.8038 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 1.0761 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 1.7357 -0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5710 3.1366 -0.1134 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7626 3.9673 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 5.2028 0.5305 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4318 5.2023 -0.7328 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3681 3.9683 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0728 3.4763 -2.8481 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0250 3.5500 2.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 4.3824 3.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4338 3.5793 4.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 2.3222 4.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 2.2677 2.8159 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0194 1.4375 2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6501 4.4545 5.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 5.8444 5.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2732 5.8399 3.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8614 5.6611 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9383 6.7892 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7839 5.6195 0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4920 2.1773 -1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6413 3.3593 -2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2113 4.7544 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9396 3.5840 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 0.1330 -1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 1.3113 -1.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5612 0.0103 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 3.3921 -2.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0925 4.0634 6.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7118 4.5136 6.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0621 5.9469 5.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7085 6.6357 5.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2342 6.2718 3.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4588 6.3926 3.3751 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 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 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 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 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 35 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 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 12 38 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 15 19 1 0 0 0 0 15 16 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 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 40 1 0 0 0 0 21 25 1 0 0 0 0 21 22 2 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 25 26 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 28 29 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 M END > ZINC04443959 $$$$ ZINC04464234 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 6.5325 -3.9195 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3948 -2.9341 0.2938 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2579 -2.1195 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2161 -1.2153 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3061 -1.1245 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 -1.9395 1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4900 -2.8460 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 -0.2083 0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5155 1.1135 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6628 1.5163 0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 2.0280 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6365 3.4073 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9314 3.9143 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1488 5.2533 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4132 5.7484 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6362 7.1215 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 7.9837 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7924 9.3399 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0781 9.8413 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 8.9866 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 7.6287 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0663 1.4639 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9087 2.1946 -0.1159 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0761 0.1293 -0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9665 -0.6697 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 -2.4109 0.0056 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3948 -3.4448 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2277 -4.7832 0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7981 -4.2434 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9661 -2.1906 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1097 -0.5794 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7460 -1.8680 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5995 -3.4836 2.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7965 4.0819 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7625 3.2457 -0.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 5.9220 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 5.1479 -0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5628 7.5934 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9627 10.0102 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2505 10.9029 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1461 9.3816 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 6.9618 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7108 -2.4398 -0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 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 30 1 0 0 0 0 4 5 1 0 0 0 0 4 31 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 32 1 0 0 0 0 7 33 1 0 0 0 0 8 25 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 22 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 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 38 1 0 0 0 0 18 19 1 0 0 0 0 18 39 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 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 25 26 1 0 0 0 0 26 43 1 0 0 0 0 M END > ZINC04464234 $$$$ ZINC04464941 -OEChem-08230709463D 46 48 0 0 0 0 0 0 0999 V2000 -1.1705 -5.0034 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3223 -6.0726 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 -5.8674 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5394 -4.5812 0.5319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7101 -3.4976 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6629 -3.6942 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 -2.5467 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9481 -2.6212 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4214 -1.3494 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2629 -0.4673 -0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1823 -1.2584 0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2772 0.9198 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 1.5958 -0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0097 0.9717 -0.1161 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1480 1.6367 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6410 0.8100 -0.0671 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1303 2.9526 0.3592 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 3.6755 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8461 3.5106 2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1603 4.2656 2.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 5.7504 1.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4918 5.9153 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1776 5.1604 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9343 -7.0296 0.5826 N 0 3 0 0 0 0 0 0 0 0 0 0 3.2186 -6.8402 0.8046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4551 -8.2529 0.4917 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.2235 -5.1654 -0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -7.0784 0.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5937 -4.4327 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 -2.4969 0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 -3.5248 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4445 -1.0469 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 1.4504 -0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0031 0.0247 -0.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2843 3.4210 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1494 3.2730 -0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 3.9131 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 2.4528 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9210 3.8631 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4862 4.1481 3.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8855 6.2883 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1885 6.1529 2.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 5.5128 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 6.9732 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 5.2778 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4168 5.5629 0.9259 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 27 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 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 30 1 0 0 0 0 6 7 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 31 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 12 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 34 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 35 1 0 0 0 0 18 23 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04464941 $$$$ ZINC04465180 -OEChem-08230709463D 49 52 0 0 0 0 0 0 0999 V2000 -0.7444 2.1117 2.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3255 1.5835 1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 2.0883 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1905 1.6066 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4537 0.6149 -1.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6831 0.1102 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0694 0.5961 0.3991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 0.0462 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4358 -0.8915 -1.4701 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2081 -2.1854 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3592 -2.4953 -0.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0180 -3.2091 -1.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -4.5634 -1.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 -4.9902 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 -5.7663 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3880 -5.9497 0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2528 -5.3077 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5519 -4.7165 -0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0976 -3.9599 -1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -2.8670 -1.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4433 -2.1219 -2.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1742 -2.4647 -4.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -3.5534 -4.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -4.3027 -3.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -1.7301 -5.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0174 -2.7348 -2.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7219 -3.5254 -3.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 -1.4143 -3.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 -0.5430 -2.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6190 1.1684 -2.7330 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 1.5206 3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4359 3.1529 2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8280 2.0436 2.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3832 2.8607 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0726 2.0025 -1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7594 0.2356 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -0.8046 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 0.8202 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0161 -0.2748 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -5.2870 -2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 -6.1534 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -6.5081 1.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -5.2721 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1161 -2.6001 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0725 -1.2719 -2.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -3.8172 -5.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -5.1526 -3.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 -1.9935 -5.3157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 1.0848 -3.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 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 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 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 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 29 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 26 1 0 0 0 0 13 14 1 0 0 0 0 13 40 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 41 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 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 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 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 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 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 30 49 1 0 0 0 0 M END > ZINC04465180 $$$$ ZINC04465350 -OEChem-08230709463D 43 45 0 0 0 0 0 0 0999 V2000 -3.3698 -7.0500 5.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1811 -5.7624 6.3116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 -5.5880 7.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -4.4073 8.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8338 -3.3971 7.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 -3.5669 6.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3934 -4.7501 5.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7742 -4.9236 4.5375 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6890 -3.8901 3.6767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4100 -2.3877 4.0689 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0363 -4.0393 2.5070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4931 -5.1714 2.2114 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -5.2870 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5629 -4.1605 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4456 -4.1118 -0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -2.8169 -1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -2.0792 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1168 -2.9039 0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 -0.6425 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4564 0.2609 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2109 1.6021 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0910 2.0797 -0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1599 1.2028 -0.4782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9354 -0.1528 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0750 -1.0902 -0.2779 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.3079 -0.6278 -0.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8560 -2.3864 -0.1994 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.5901 -7.7570 5.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3465 -7.4720 5.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3092 -6.8525 4.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4037 -6.3749 7.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0950 -4.2737 9.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 -2.4762 8.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6022 -2.7793 6.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 -5.7878 4.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -3.2955 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 -6.2580 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9719 -4.9409 -1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 -2.4221 -2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4721 -0.1055 -0.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0351 2.2946 -0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2737 3.1421 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1703 1.5838 -0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 1 0 0 0 0 4 5 1 0 0 0 0 4 32 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 6 34 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 8 35 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 36 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 37 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 38 1 0 0 0 0 16 17 2 0 0 0 0 16 39 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 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 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 M CHG 2 25 1 27 -1 M END > ZINC04465350 $$$$ ZINC04469575 -OEChem-08230709463D 43 46 0 0 0 0 0 0 0999 V2000 3.1765 9.6255 -5.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1578 9.0534 -4.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 8.2734 -3.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3428 8.0648 -3.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8714 7.2718 -2.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7521 6.6815 -1.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1288 6.8828 -1.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6039 7.6902 -2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9380 7.8976 -2.9168 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0722 6.2555 -0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7039 6.0050 0.4376 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5112 6.4868 0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2559 7.8618 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 8.3513 1.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0935 7.4841 1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 6.1041 1.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 5.6081 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3148 5.1795 2.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 5.5408 2.8726 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 4.4301 3.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 4.2163 3.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1966 2.9347 4.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 1.8559 3.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1156 2.0518 3.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6879 3.3349 3.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 3.8411 2.4734 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0859 7.9722 2.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1638 7.0197 -2.2738 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 10.2228 -6.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6031 8.8294 -6.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 10.2605 -4.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6459 8.5228 -4.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3794 6.0638 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3800 7.2357 -3.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 6.0024 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0013 8.5422 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8650 9.4141 1.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7493 4.5463 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 5.0528 4.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 2.7683 4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6943 0.8551 4.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4727 1.2067 3.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0796 8.1898 3.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 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 32 1 0 0 0 0 5 6 1 0 0 0 0 5 28 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 10 1 0 0 0 0 8 9 1 0 0 0 0 9 34 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 12 17 2 0 0 0 0 12 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 37 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 19 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 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 27 43 1 0 0 0 0 M END > ZINC04469575 $$$$ ZINC04469837 -OEChem-08230709463D 42 44 0 0 0 0 0 0 0999 V2000 -3.1157 -7.6905 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0600 -8.5419 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 -8.0187 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2644 -8.7945 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 -8.2685 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -6.9503 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6680 -6.1755 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 -6.7091 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 -6.3836 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3115 -5.1323 -0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -4.4311 -1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2132 -5.0162 -1.4171 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3977 -3.1368 -1.4781 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 -2.4711 -2.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 -1.2213 -2.5753 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -0.7436 -3.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7924 -1.5631 -3.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 -3.0800 -2.6819 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2526 0.6656 -3.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 1.1610 -4.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8838 2.4744 -4.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2046 3.2959 -4.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3172 2.8080 -3.8679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 1.4978 -3.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1788 4.7024 -4.9907 N 0 3 0 0 0 0 0 0 0 0 0 0 1.1360 5.4276 -4.7873 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7996 5.1344 -5.5734 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.9204 -7.3813 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1704 -6.8101 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0615 -8.2305 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 -9.8115 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 -8.8720 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -5.1593 0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4370 -6.1108 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -6.9681 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 -4.6495 -0.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2182 -2.6706 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7299 -1.3526 -3.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 0.5194 -4.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7496 2.8605 -5.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 3.4537 -3.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 1.1179 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 1 30 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 31 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 9 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 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 37 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 19 1 0 0 0 0 17 18 1 0 0 0 0 17 38 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 39 1 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 25 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC04469837 $$$$ ZINC04470239 -OEChem-08230709463D 46 49 0 0 0 0 0 0 0999 V2000 1.6934 10.1265 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 8.9102 0.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2886 8.8314 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5256 7.4915 -0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 6.7847 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 7.6253 0.0200 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6910 6.9656 -1.1648 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1787 5.8730 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5841 5.3195 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 6.1443 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8448 7.4805 1.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 8.2135 2.9443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1155 7.6528 4.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7020 6.3550 4.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 5.5693 2.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4361 4.2252 2.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5845 3.4721 1.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1498 3.9912 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 3.2031 -0.4717 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2407 9.9381 -0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9833 10.2021 0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2947 10.6643 -1.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 11.7805 -1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7666 12.0949 -2.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 13.1976 -2.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7949 13.9888 -1.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 13.6789 -0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 12.5736 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4199 14.6750 0.7409 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6195 10.2113 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7430 10.0774 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2283 10.9957 0.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 5.7231 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0202 5.3788 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2882 7.9278 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0136 9.2437 2.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 8.2546 4.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2620 5.9321 4.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 3.7863 3.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 2.4433 1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0824 2.6644 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7517 10.4127 -2.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 11.4773 -3.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 13.4421 -3.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4436 14.8502 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8517 12.3294 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 1 32 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 20 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 33 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 18 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 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 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 38 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 41 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 42 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 43 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 46 1 0 0 0 0 M END > ZINC04470239 $$$$ ZINC04470458 -OEChem-08230709463D 50 53 0 0 0 0 0 0 0999 V2000 0.0924 -0.7074 0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 -0.3543 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -0.9014 -1.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -0.5829 -2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6503 0.2835 -2.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8880 0.8396 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 0.5135 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 1.7003 -0.8702 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9332 2.8742 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 3.4723 -2.1772 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0828 4.6729 -2.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 5.2181 -3.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3931 5.3189 -2.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8325 6.5289 -2.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 7.4695 -3.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5964 7.6080 -3.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 8.4912 -3.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1205 9.2454 -4.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 9.1132 -5.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3002 8.2350 -4.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 9.8538 -6.3235 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2511 10.1147 -5.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2469 4.0808 -1.5376 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6967 2.8039 -2.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 2.6593 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 1.9998 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 1.4837 -2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1456 1.6261 -3.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 2.2897 -3.5827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2324 1.0626 -5.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -1.5859 1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 0.1300 1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 -0.9218 0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 -1.5804 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4092 -1.0169 -3.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2936 0.5310 -3.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2290 0.9396 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8711 6.7999 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 7.0229 -2.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7181 8.5975 -3.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3025 8.1355 -5.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 10.7074 -6.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2779 11.0056 -4.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0993 3.0624 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0427 1.8867 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6539 0.9687 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0152 2.4045 -4.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 1.8158 -5.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6700 0.7799 -5.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8634 0.1846 -4.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 1 33 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 35 1 0 0 0 0 5 6 2 0 0 0 0 5 36 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 37 1 0 0 0 0 8 9 2 0 0 0 0 9 23 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 24 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 23 1 0 0 0 0 14 15 1 0 0 0 0 14 38 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 39 1 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 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 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 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > ZINC04470458 $$$$ ZINC04500742 -OEChem-08230709463D 41 43 0 0 0 0 0 0 0999 V2000 -4.5467 9.2894 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1249 9.6132 0.1368 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1808 8.5937 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5945 7.2646 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 6.2587 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3063 6.5606 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1117 7.8949 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8235 8.9040 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3866 10.3179 0.1156 N 0 3 0 0 0 0 0 0 0 0 0 0 0.7968 10.5874 0.2185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2104 11.2118 0.0396 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6899 5.4754 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8760 5.7394 -0.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 4.1903 -0.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 3.1739 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6847 1.8083 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 1.6879 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -0.0915 -0.1645 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9020 -0.4795 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4363 0.7334 -0.1753 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5694 -1.7982 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9624 -1.8779 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5790 -3.1115 -0.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8193 -4.2676 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4379 -4.1952 -0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -2.9680 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8635 8.6719 -0.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7052 8.7448 1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1294 10.2104 0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8422 10.5389 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6484 7.0285 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9970 5.2291 -0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 8.1328 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 3.2619 0.7773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 3.3107 -1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 2.4545 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 -0.9761 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6570 -3.1748 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3068 -5.2307 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8505 -5.1014 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2695 -2.9129 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 30 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 31 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 12 1 0 0 0 0 7 8 1 0 0 0 0 7 33 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 12 13 2 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 34 1 0 0 0 0 15 35 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 36 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 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 24 25 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC04500742 $$$$ ZINC04595856 -OEChem-08230709463D 49 53 0 0 0 0 0 0 0999 V2000 -3.3382 3.7460 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6467 3.4021 0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2859 3.6168 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6079 4.1815 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3112 4.5313 -2.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6708 4.3062 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8534 4.4146 -0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 5.6819 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 5.8918 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 4.8944 -0.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 3.6841 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 3.3535 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 1.9517 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4890 1.1075 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9402 2.1284 -0.2034 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 -0.3718 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9689 -0.7491 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0492 -0.0825 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0191 1.4280 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 7.2675 -1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 8.3258 -1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 9.6049 -1.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2925 9.8359 -1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1659 8.7886 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6822 7.5063 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9174 11.4704 -1.5855 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 12.3557 -1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1793 11.5081 -0.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2132 11.6811 -3.2012 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 3.5761 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 2.9645 0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7471 3.3476 1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7921 4.9735 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 4.5726 -2.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 6.5240 -1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 -0.6447 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7443 -0.8945 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 -0.3993 1.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8498 -1.8314 0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9588 -0.4849 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4214 -0.2864 -1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5283 1.9118 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4684 1.6405 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3727 8.1459 -1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2532 10.4264 -1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2283 8.9747 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3650 6.6893 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1383 12.5636 -3.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4614 10.9221 -3.7518 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 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 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 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 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 35 1 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 2 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 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 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 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 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 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 46 1 0 0 0 0 25 47 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 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > ZINC04595856 $$$$ ZINC04621250 -OEChem-08230709463D 48 52 0 1 0 0 0 0 0999 V2000 1.1765 2.3129 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0054 2.8203 -0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0814 1.9800 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 0.6322 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2075 0.1245 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2832 0.9649 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 -0.2839 -0.6322 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7179 -1.7215 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7526 -2.6636 -0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4739 -2.3389 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 -3.4539 1.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1373 -4.3560 0.0942 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 -3.8693 -0.7764 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -4.3508 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3138 -3.5625 2.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4236 -2.5965 3.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4243 -2.6466 4.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1636 -4.7984 2.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2518 -5.4343 3.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4460 -6.1196 2.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 -1.0449 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6282 -0.0994 0.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2582 0.0943 -1.5781 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0828 -0.0492 -2.9418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 0.2928 -3.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2959 0.7893 -3.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 0.9376 -1.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4495 0.5899 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2914 1.1284 -4.1619 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0171 2.9694 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0887 3.8734 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0067 2.3774 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2908 -0.9286 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2070 0.5683 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6383 -1.8659 -2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7525 -1.9167 -0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4284 -1.8811 4.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0540 -4.8339 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6952 -4.9587 4.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2005 -5.8882 3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8645 -7.0243 2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3592 -6.0949 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 -0.8741 2.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4353 0.8415 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1503 -0.4327 -3.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9666 0.1767 -4.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3989 1.3251 -1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5840 0.7052 -0.0163 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 30 1 0 0 0 0 2 3 2 0 0 0 0 2 31 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 7 1 0 0 0 0 5 6 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 35 1 0 0 0 0 8 36 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 21 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 13 14 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 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 44 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 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 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 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > ZINC04621250 $$$$